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CAS 1206970-01-5 tert-butyl 2-benzyl-1-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate molecular structure lightbox
CAS RN: 1206970-01-5

tert-butyl 2-benzyl-1-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

  • Product code: SSC-021799
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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 1206970-01-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1206970-01-5 / tert-butyl 2-benzyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

tert-butyl 2-benzyl-1-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate | MFCD14585352 | 2-BENZYL-1-OXO-2,5-DIAZA-SPIRO[3.4]OCTANE-5-CARBOXYLIC ACID TERT-BUTYL ESTER

Standard CAS: 1206970-01-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1206970-01-5
Multi CAS
No
Molecular Formula
C18H24N2O3
Molecular Weight
316.400000
Exact Mass
316.178693
SMILES
CC(C)(C)OC(=O)N1CCCC12CN(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H24N2O3/c1-17(2,3)23-16(22)20-11-7-10-18(20)13-19(15(18)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKey
SGZSHVUSFGUOCM-UHFFFAOYSA-N
Synonyms
tert-butyl 2-benzyl-1-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate MFCD14585352 2-BENZYL-1-OXO-2,5-DIAZA-SPIRO[3.4]OCTANE-5-CARBOXYLIC ACID TERT-BUTYL ESTER tert-butyl 2-benzyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate SCHEMBL14719073

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
86.76
TPSA
49.85

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

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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