1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H16ClFN2O3 — CID 122010820

IUPAC1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H16ClFN2O3/c1-14(12(19)20)4-5-18(8-14)13(21)17-7-9-2-3-10(15)6-11(9)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVYQBDDHGSJZNLJ-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.49
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122010820) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122010820
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H16ClFN2O3/c1-14(12(19)20)4-5-18(8-14)13(21)17-7-9-2-3-10(15)6-11(9)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyVYQBDDHGSJZNLJ-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122010820) is 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VYQBDDHGSJZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-14(12(19)20)4-5-18(8-14)13(21)17-7-9-2-3-10(15)6-11(9)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).