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CAS 1874374-82-9 1-[(benzyloxy)carbonyl]-3-methylpiperidine-4-carboxylic acid molecular structure lightbox
CAS RN: 1874374-82-9

1-[(benzyloxy)carbonyl]-3-methylpiperidine-4-carboxylic acid

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Batchno.20250805 100mg / 250mg Out of stock 1 business days Inquiry
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1874374-82-9 / 3-methyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

1-[(benzyloxy)carbonyl]-3-methylpiperidine-4-carboxylic acid | 1-((BENZYLOXY)CARBONYL)-3-METHYLPIPERIDINE-4-CARBOXYLIC ACID | SCHEMBL19877215

Standard CAS: 1874374-82-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1874374-82-9
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC1CN(CCC1C(=O)O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H19NO4/c1-11-9-16(8-7-13(11)14(17)18)15(19)20-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18)
InChIKey
NVLXIKOBGYHPTC-UHFFFAOYSA-N
Synonyms
1-[(benzyloxy)carbonyl]-3-methylpiperidine-4-carboxylic acid 1-((BENZYLOXY)CARBONYL)-3-METHYLPIPERIDINE-4-CARBOXYLIC ACID SCHEMBL19877215 F98421 EN300-6509999

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.11
TPSA
66.84

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.1
Consensus LogP
2.19
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

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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