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CAS 1169762-40-6 1-Piperidinecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-, phenylmethyl ester, (3R)- molecular structure lightbox
CAS RN: 1169762-40-6

1-Piperidinecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-, phenylmethyl ester, (3R)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1169762-40-6
  • Purity/Analytical Methods: >99.0%
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1169762-40-6 / benzyl (3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

Benzyl 3-((tert-butoxycarbonyl)amino)-3-methylpiperidine-1-carboxylate | SCHEMBL1467736 | ANZPQADKWPBRBT-UHFFFAOYSA-N

Standard CAS: 1169762-40-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169762-40-6
Multi CAS
Yes
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
SMILES
C[C@]1(CCCN(C1)C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H28N2O4/c1-18(2,3)25-16(22)20-19(4)11-8-12-21(14-19)17(23)24-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-14H2,1-4H3,(H,20,22)/t19-/m1/s1
InChIKey
ANZPQADKWPBRBT-LJQANCHMSA-N
Synonyms
Benzyl 3-((tert-butoxycarbonyl)amino)-3-methylpiperidine-1-carboxylate SCHEMBL1467736 ANZPQADKWPBRBT-UHFFFAOYSA-N rac-benzyl 3-((tert-butoxycarbonyl)amino)-3-methylpiperidine-1-carboxylate DB-429491

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.21
TPSA
67.87

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
3.1
Consensus LogP
3.36
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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