1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H16ClFN2O3 — CID 107530107

IUPAC1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyUJXFUJVYGGBKKP-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.20
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 107530107) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID107530107
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyUJXFUJVYGGBKKP-UHFFFAOYSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 107530107) is 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is UJXFUJVYGGBKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)5-6-18(8-14)13(21)17-11-7-9(16)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107530107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).