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

C15H21BClN3O5 — CID 57331522

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H21BClN3O5/c17-11-3-5-12(6-4-11)19-14(23)20-8-10(2-1-7-16(24)25)15(18,9-20)13(21)22/h3-6,10,24-25H,1-2,7-9,18H2,(H,19,23)(H,21,22)/t10-,15-/m0/s1
InChIKeyFECFGKZBLHPFFM-BONVTDFDSA-N
MW369.61 g/mol
LogP0.84
Rot. Bonds6

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 57331522) has the molecular formula C15H21BClN3O5 and a molecular weight of 369.61 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID57331522
Molecular FormulaC15H21BClN3O5
Molecular Weight369.61 g/mol
Exact Mass369.13
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C15H21BClN3O5/c17-11-3-5-12(6-4-11)19-14(23)20-8-10(2-1-7-16(24)25)15(18,9-20)13(21)22/h3-6,10,24-25H,1-2,7-9,18H2,(H,19,23)(H,21,22)/t10-,15-/m0/s1
InChIKeyFECFGKZBLHPFFM-BONVTDFDSA-N
XLogP0.84
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
CID 87173179
(3R)-N-(4-chlorophenyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide
CID 93072696
N-(3-chloro-4-methylphenyl)-6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carboxamide
CID 114779044
(3R)-3-[3-(azepan-1-yl)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 95094157
N-(4-chlorophenyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
CID 97374273
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
1-N,4-N-bis(4-chlorophenyl)-2-methylpiperazine-1,4-dicarboxamide
CID 4052686
N-(4-chlorophenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
CID 110446851
N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 57331522) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FECFGKZBLHPFFM-BONVTDFDSA-N. The full InChI is InChI=1S/C15H21BClN3O5/c17-11-3-5-12(6-4-11)19-14(23)20-8-10(2-1-7-16(24)25)15(18,9-20)13(21)22/h3-6,10,24-25H,1-2,7-9,18H2,(H,19,23)(H,21,22)/t10-,15-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 369.61 g/mol, XLogP of 0.84, 6 rotatable bonds, 5 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-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57331522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).