[email protected]
CAS 1217476-22-6 (2S,4S)-4-AMINO-1-N-BENZOYL-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER-HCl molecular structure lightbox
CAS RN: 1217476-22-6

(2S,4S)-4-AMINO-1-N-BENZOYL-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER-HCl

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1217476-22-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1217476-22-6 / methyl (2S,4S)-4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride

Standard CAS: 1217476-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217476-22-6
Multi CAS
No
Molecular Formula
C13H17ClN2O3
Molecular Weight
284.740000
Exact Mass
284.092770
SMILES
COC(=O)[C@@H]1C[C@@H](CN1C(=O)C2=CC=CC=C2)N.Cl
InChI
InChI=1S/C13H16N2O3.ClH/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9;/h2-6,10-11H,7-8,14H2,1H3;1H/t10-,11-;/m0./s1
InChIKey
XEXLBAVGJNOWOE-ACMTZBLWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.12
TPSA
72.63

LogP / Solubility

WLOGP
0.82
MLOGP
0.73
XLogP3
0.82
Consensus LogP
0.79
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.87

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us