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CAS 113490-76-9 TRANS METHYL O-BENZYL-L-4-HYDROXYPROLINE molecular structure lightbox
CAS RN: 113490-76-9

TRANS METHYL O-BENZYL-L-4-HYDROXYPROLINE

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Batchno.20251209 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS113490-76-9
  • Purity/Analytical Methods: >99.0%
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113490-76-9 / methyl (2S,4R)-4-phenylmethoxypyrrolidine-2-carboxylate

Trans Methyl O-benzyl-L-4-hydroxyproline | (2S,4R)-4-Benzyloxy-pyrrolidine-2-carboxylic acid methyl ester | methyl (2S,4R)-4-benzyloxypyrrolidine-2-carboxylate

Standard CAS: 113490-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113490-76-9
Multi CAS
Yes
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
COC(=O)[C@@H]1C[C@H](CN1)OCC2=CC=CC=C2
InChI
InChI=1S/C13H17NO3/c1-16-13(15)12-7-11(8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1
InChIKey
GYBYGFMCYASWNS-NEPJUHHUSA-N
Synonyms
Trans Methyl O-benzyl-L-4-hydroxyproline (2S,4R)-4-Benzyloxy-pyrrolidine-2-carboxylic acid methyl ester methyl (2S,4R)-4-benzyloxypyrrolidine-2-carboxylate Methyl (2S,4R)-4-phenylmethoxypyrrolidine-2-carboxylate (4R)-4-Benzyloxy-L-Proline methyl ester

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.44
TPSA
47.56

LogP / Solubility

WLOGP
1.11
MLOGP
0.98
XLogP3
1.3
Consensus LogP
1.13
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.37

Drug-likeness / Medicinal Chemistry

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

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