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CAS 163554-54-9 Cyclobutanecarboxylic acid, 1-[[(1,1-diMethylethoxy)carbonyl]aMino]-, ethyl ester molecular structure lightbox
CAS RN: 163554-54-9

Cyclobutanecarboxylic acid, 1-[[(1,1-diMethylethoxy)carbonyl]aMino]-, ethyl ester

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  • Product code: starshine_CAS163554-54-9
  • Purity/Analytical Methods: >99.0%
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163554-54-9 / ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

Standard CAS: 163554-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163554-54-9
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CCOC(=O)C1(CCC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-5-16-9(14)12(7-6-8-12)13-10(15)17-11(2,3)4/h5-8H2,1-4H3,(H,13,15)
InChIKey
RISAKARUJJDFTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.58
TPSA
64.63

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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