1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C15H19ClN2O3 — CID 63147580

IUPAC1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)6-7-18(10-15)14(21)17-9-11-4-3-5-12(16)8-11/h3-5,8H,2,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDCFGNPJOUOLQN-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.74
Rot. Bonds4

About 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63147580) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63147580
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)6-7-18(10-15)14(21)17-9-11-4-3-5-12(16)8-11/h3-5,8H,2,6-7,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyJDCFGNPJOUOLQN-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63145655
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63146020
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149203
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
N-[(3-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 119061187
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
2-[1-[(3-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658865
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63147580) is 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is JDCFGNPJOUOLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)6-7-18(10-15)14(21)17-9-11-4-3-5-12(16)8-11/h3-5,8H,2,6-7,9-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).