(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid

C17H26BClN2O4 — CID 57331435

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCCc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H26BClN2O4/c19-15-7-5-13(6-8-15)3-2-10-21-11-14(4-1-9-18(24)25)17(20,12-21)16(22)23/h5-8,14,24-25H,1-4,9-12,20H2,(H,22,23)/t14-,17-/m0/s1
InChIKeyYUJVBLXPALMASM-YOEHRIQHSA-N
MW368.67 g/mol
LogP1.24
Rot. Bonds9

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 57331435) has the molecular formula C17H26BClN2O4 and a molecular weight of 368.67 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid
PubChem CID57331435
Molecular FormulaC17H26BClN2O4
Molecular Weight368.67 g/mol
Exact Mass368.17
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(CCCc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H26BClN2O4/c19-15-7-5-13(6-8-15)3-2-10-21-11-14(4-1-9-18(24)25)17(20,12-21)16(22)23/h5-8,14,24-25H,1-4,9-12,20H2,(H,22,23)/t14-,17-/m0/s1
InChIKeyYUJVBLXPALMASM-YOEHRIQHSA-N
XLogP1.24
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid (CID 57331435) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(CCCc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YUJVBLXPALMASM-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26BClN2O4/c19-15-7-5-13(6-8-15)3-2-10-21-11-14(4-1-9-18(24)25)17(20,12-21)16(22)23/h5-8,14,24-25H,1-4,9-12,20H2,(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.67 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[3-(4-chlorophenyl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).