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CAS 1017044-94-8 tert-butyl 3-(benzyloxycarbonylaMino)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1017044-94-8

tert-butyl 3-(benzyloxycarbonylaMino)azetidine-1-carboxylate

  • Product code: SSC-002632
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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: 10g
  • 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 1017044-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

1017044-94-8 / tert-butyl 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate

TERT-BUTYL 3-{[(BENZYLOXY)CARBONYL]AMINO}AZETIDINE-1-CARBOXYLATE | tert-butyl 3-(benzyloxycarbonylamino)azetidine-1-carboxylate | MFCD09944986

Standard CAS: 1017044-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017044-94-8
Multi CAS
No
Molecular Formula
C16H22N2O4
Molecular Weight
306.360000
Exact Mass
306.157957
SMILES
CC(C)(C)OC(=O)N1CC(C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-9-13(10-18)17-14(19)21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19)
InChIKey
TXMHXBSZKBBGJI-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 3-{[(BENZYLOXY)CARBONYL]AMINO}AZETIDINE-1-CARBOXYLATE tert-butyl 3-(benzyloxycarbonylamino)azetidine-1-carboxylate MFCD09944986 tert-butyl 3-(((benzyloxy)carbonyl)amino)azetidine-1-carboxylate tert-butyl 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.36
TPSA
67.87

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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