(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid

C16H21ClN2O3 — CID 110203761

IUPAC(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C[C@H](C(=O)NCc2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H21ClN2O3/c1-10(2)19-8-13(14(9-19)16(21)22)15(20)18-7-11-4-3-5-12(17)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyCIWYJIPHIKIELF-UONOGXRCSA-N
MW324.81 g/mol
LogP2.00
Rot. Bonds5

About (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 110203761) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID110203761
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)N1C[C@H](C(=O)NCc2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H21ClN2O3/c1-10(2)19-8-13(14(9-19)16(21)22)15(20)18-7-11-4-3-5-12(17)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyCIWYJIPHIKIELF-UONOGXRCSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-methyloxirane-2-carboxamide
CID 134349407
N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147626
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091892
2-N-[2-(3-chlorophenyl)ethyl]-1-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135340
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121740
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
2-N-[2-(3-chlorophenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139892
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
N-[(3-chlorophenyl)methyl]-3-phenyloxirane-2-carboxamide
CID 134349573

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid (CID 110203761) is (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)N1C[C@H](C(=O)NCc2cccc(Cl)c2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is CIWYJIPHIKIELF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10(2)19-8-13(14(9-19)16(21)22)15(20)18-7-11-4-3-5-12(17)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 324.81 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-chlorophenyl)methylcarbamoyl]-1-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).