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CAS 2584980-97-0 1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, phenylmethyl ester, (2R,5R)- molecular structure lightbox
CAS RN: 2584980-97-0

1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, phenylmethyl ester, (2R,5R)-

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  • Product code: starshine_CAS2584980-97-0
  • Purity/Analytical Methods: >99.0%
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2584980-97-0 / benzyl (2R,5R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

Standard CAS: 2584980-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2584980-97-0
Multi CAS
No
Molecular Formula
C14H20N2O3
Molecular Weight
264.320000
Exact Mass
264.147393
SMILES
C[C@@H]1CN[C@H](CN1C(=O)OCC2=CC=CC=C2)CO
InChI
InChI=1S/C14H20N2O3/c1-11-7-15-13(9-17)8-16(11)14(18)19-10-12-5-3-2-4-6-12/h2-6,11,13,15,17H,7-10H2,1H3/t11-,13-/m1/s1
InChIKey
KSFICOMKXMHAOZ-DGCLKSJQSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.67
TPSA
61.8

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.8
Consensus LogP
0.88
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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