CAS RN: 117836-13-2
(S)-1-Cbz-5-oxo-piperidine-2-carboxylic acid Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250829 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS117836-13-2
- Purity/Analytical Methods: >99.0%
117836-13-2 / 1-O-benzyl 2-O-methyl (2S)-5-oxopiperidine-1,2-dicarboxylate
(S)-1-CBZ-5-OXO-PIPERIDINE-2-CARBOXYLIC ACID METHYL ESTER | 1-benzyl 2-methyl (2S)-5-oxopiperidine-1,2-dicarboxylate | (S)-1-Benzyl 2-methyl 5-oxopiperidine-1,2-dicarboxylate
Basic Information
CAS
117836-13-2
Multi CAS
Yes
Molecular Formula
C15H17NO5
Molecular Weight
291.300000
Exact Mass
291.110673
SMILES
COC(=O)[C@@H]1CCC(=O)CN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H17NO5/c1-20-14(18)13-8-7-12(17)9-16(13)15(19)21-10-11-5-3-2-4-6-11/h2-6,13H,7-10H2,1H3/t13-/m0/s1
InChIKey
HFKHJRQXLOFHNO-ZDUSSCGKSA-N
Synonyms
(S)-1-CBZ-5-OXO-PIPERIDINE-2-CARBOXYLIC ACID METHYL ESTER
1-benzyl 2-methyl (2S)-5-oxopiperidine-1,2-dicarboxylate
(S)-1-Benzyl 2-methyl 5-oxopiperidine-1,2-dicarboxylate
MFCD22421696
1-O-benzyl 2-O-methyl (2S)-5-oxopiperidine-1,2-dicarboxylate
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
73.38
TPSA
72.91
LogP / Solubility
WLOGP
1.53
MLOGP
1.36
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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