1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

C15H19ClN2O3 — CID 83064334

IUPAC1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)7-4-8-18(15)14(21)17-10-11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyCHZIRQVYTLJETJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.88
Rot. Bonds4

About 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83064334) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83064334
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)7-4-8-18(15)14(21)17-10-11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyCHZIRQVYTLJETJ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83064334) is 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is CHZIRQVYTLJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-15(13(19)20)7-4-8-18(15)14(21)17-10-11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 2.88, 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]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83064334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).