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CAS 1071993-04-8 (5S,8S,10aR,Z)-Methyl 5-(tert-butoxycarbonylaMino)-6-oxo-1,4,5,6,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate molecular structure lightbox
CAS RN: 1071993-04-8

(5S,8S,10aR,Z)-Methyl 5-(tert-butoxycarbonylaMino)-6-oxo-1,4,5,6,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

  • Product code: SSC-008653
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1071993-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1071993-04-8 / methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

(5S,8S,10aR,Z)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxo-1,4,5,6,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate | methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate | SCHEMBL12723328

Standard CAS: 1071993-04-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1071993-04-8
Multi CAS
Yes
Molecular Formula
C16H25N3O5
Molecular Weight
339.390000
Exact Mass
339.179421
SMILES
CC(C)(C)OC(=O)N[C@H]1CN=CC[C@H]2CC[C@H](N2C1=O)C(=O)OC
InChI
InChI=1S/C16H25N3O5/c1-16(2,3)24-15(22)18-11-9-17-8-7-10-5-6-12(14(21)23-4)19(10)13(11)20/h8,10-12H,5-7,9H2,1-4H3,(H,18,22)/t10-,11+,12+/m1/s1
InChIKey
BKLHPWOKTLQBIN-WOPDTQHZSA-N
Synonyms
(5S,8S,10aR,Z)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxo-1,4,5,6,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate methyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4,5,8,9,10,10a-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate SCHEMBL12723328 DTXSID10705130 methyl (5S,8S,10aR)-5-{[(tert-butoxy)carbonyl]amino}-6-oxo-1H,4H,5H,6H,8H,9H,10H,10aH-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.81
TPSA
97.3

LogP / Solubility

WLOGP
0.89
MLOGP
0.8
XLogP3
0.1
Consensus LogP
0.6
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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