(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

C18H27BClN3O4 — CID 67513227

IUPAC(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@]1(C(=O)O)CN(CC2Cc3ccc(Cl)cc3CN2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C18H27BClN3O4/c20-15-4-3-12-7-16(22-8-13(12)6-15)10-23-9-14(2-1-5-19(26)27)18(21,11-23)17(24)25/h3-4,6,14,16,22,26-27H,1-2,5,7-11,21H2,(H,24,25)/t14-,16?,18+/m0/s1
InChIKeyPKOQBOIRHZRELM-GVVCSIHDSA-N
MW395.70 g/mol
LogP0.32
Rot. Bonds7

About (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 67513227) has the molecular formula C18H27BClN3O4 and a molecular weight of 395.70 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID67513227
Molecular FormulaC18H27BClN3O4
Molecular Weight395.70 g/mol
Exact Mass395.18
IUPAC Name(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESN[C@]1(C(=O)O)CN(CC2Cc3ccc(Cl)cc3CN2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C18H27BClN3O4/c20-15-4-3-12-7-16(22-8-13(12)6-15)10-23-9-14(2-1-5-19(26)27)18(21,11-23)17(24)25/h3-4,6,14,16,22,26-27H,1-2,5,7-11,21H2,(H,24,25)/t14-,16?,18+/m0/s1
InChIKeyPKOQBOIRHZRELM-GVVCSIHDSA-N
XLogP0.32
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]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 (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 67513227) is (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid is N[C@]1(C(=O)O)CN(CC2Cc3ccc(Cl)cc3CN2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PKOQBOIRHZRELM-GVVCSIHDSA-N. The full InChI is InChI=1S/C18H27BClN3O4/c20-15-4-3-12-7-16(22-8-13(12)6-15)10-23-9-14(2-1-5-19(26)27)18(21,11-23)17(24)25/h3-4,6,14,16,22,26-27H,1-2,5,7-11,21H2,(H,24,25)/t14-,16?,18+/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 395.70 g/mol, XLogP of 0.32, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-(3-boronopropyl)-1-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67513227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).