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CAS 1233180-61-4 tert-Butyl N-[1-(3-methoxyphenyl)cyclobutyl]carbamate molecular structure lightbox
CAS RN: 1233180-61-4

tert-Butyl N-[1-(3-methoxyphenyl)cyclobutyl]carbamate

  • Product code: SSC-026964
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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 1233180-61-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1233180-61-4 / tert-butyl N-[1-(3-methoxyphenyl)cyclobutyl]carbamate

Standard CAS: 1233180-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233180-61-4
Multi CAS
No
Molecular Formula
C16H23NO3
Molecular Weight
277.360000
Exact Mass
277.167794
SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC(=CC=C2)OC
InChI
InChI=1S/C16H23NO3/c1-15(2,3)20-14(18)17-16(9-6-10-16)12-7-5-8-13(11-12)19-4/h5,7-8,11H,6,9-10H2,1-4H3,(H,17,18)
InChIKey
GBCAXWUSUNFMJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.89
TPSA
47.56

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.1
Consensus LogP
3.29
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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