1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H15ClF2N2O3 — CID 122012352

IUPAC1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C14H15ClF2N2O3/c1-14(12(20)21)2-3-19(7-14)13(22)18-6-8-4-11(17)9(15)5-10(8)16/h4-5H,2-3,6-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyIZKWHVHTNMWVJS-UHFFFAOYSA-N
MW332.73 g/mol
LogP2.62
Rot. Bonds3

About 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122012352) has the molecular formula C14H15ClF2N2O3 and a molecular weight of 332.73 g/mol. Its IUPAC name is 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122012352
Molecular FormulaC14H15ClF2N2O3
Molecular Weight332.73 g/mol
Exact Mass332.07
IUPAC Name1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C14H15ClF2N2O3/c1-14(12(20)21)2-3-19(7-14)13(22)18-6-8-4-11(17)9(15)5-10(8)16/h4-5H,2-3,6-7H2,1H3,(H,18,22)(H,20,21)
InChIKeyIZKWHVHTNMWVJS-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.73
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115991358
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(2-cyclobutyloxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002784
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129485409
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122012352) is 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2cc(F)c(Cl)cc2F)C1.
What is the InChIKey of 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IZKWHVHTNMWVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3/c1-14(12(20)21)2-3-19(7-14)13(22)18-6-8-4-11(17)9(15)5-10(8)16/h4-5H,2-3,6-7H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.73 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).