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CAS 101469-91-4 N-Benzyl-(3S)-hydroxysuccinimide molecular structure lightbox
CAS RN: 101469-91-4

N-Benzyl-(3S)-hydroxysuccinimide

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Batchno.20251209 1g Out of stock 5-7 business days Inquiry
  • Product code: LINN927326
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101469-91-4 / (3S)-1-benzyl-3-hydroxypyrrolidine-2,5-dione

(S)-1-benzyl-3-hydroxypyrrolidine-2,5-dione | DTXSID00449652 | RefChem:211015

Standard CAS: 101469-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101469-91-4
Multi CAS
Yes
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
SMILES
C1[C@@H](C(=O)N(C1=O)CC2=CC=CC=C2)O
InChI
InChI=1S/C11H11NO3/c13-9-6-10(14)12(11(9)15)7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2/t9-/m0/s1
InChIKey
VCPKAWKGCQTPCR-VIFPVBQESA-N
Synonyms
(S)-1-benzyl-3-hydroxypyrrolidine-2,5-dione DTXSID00449652 RefChem:211015 DTXCID30400473 (3S)-1-BENZYL-3-HYDROXYPYRROLIDINE-2,5-DIONE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.62
TPSA
57.61

LogP / Solubility

WLOGP
0.31
MLOGP
0.27
XLogP3
0.1
Consensus LogP
0.23
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
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)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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