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CAS 2580090-13-5 (S)-4-[(benzyloxy)carbonyl]-6-oxopiperazine-2-carboxylicacid molecular structure lightbox
CAS RN: 2580090-13-5

(S)-4-[(benzyloxy)carbonyl]-6-oxopiperazine-2-carboxylicacid

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2580090-13-5 / (2S)-6-oxo-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

(2S)-4-[(benzyloxy)carbonyl]-6-oxopiperazine-2-carboxylic acid | EN300-27732659 | (2S)-6-oxo-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

Standard CAS: 2580090-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2580090-13-5
Multi CAS
No
Molecular Formula
C13H14N2O5
Molecular Weight
278.260000
Exact Mass
278.090272
SMILES
C1C(NC(=O)CN1C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H14N2O5/c16-11-7-15(6-10(14-11)12(17)18)13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKey
ILOGMQQLZRASIU-JTQLQIEISA-N
Synonyms
(2S)-4-[(benzyloxy)carbonyl]-6-oxopiperazine-2-carboxylic acid EN300-27732659 (2S)-6-oxo-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (S)-4-[(benzyloxy)carbonyl]-6-oxopiperazine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.77
TPSA
95.94

LogP / Solubility

WLOGP
0.21
MLOGP
0.19
XLogP3
0.4
Consensus LogP
0.27
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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