1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

C13H13Cl2FN2O3 — CID 107576434

IUPAC1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20)3-2-4-18(13)12(21)17-7-5-8(14)10(16)9(15)6-7/h5-6H,2-4H2,1H3,(H,17,21)(H,19,20)
InChIKeyYOHYQDNDQDEJKG-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.60
Rot. Bonds2

About 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 107576434) has the molecular formula C13H13Cl2FN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID107576434
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20)3-2-4-18(13)12(21)17-7-5-8(14)10(16)9(15)6-7/h5-6H,2-4H2,1H3,(H,17,21)(H,19,20)
InChIKeyYOHYQDNDQDEJKG-UHFFFAOYSA-N
XLogP3.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-3-chlorophenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 107614592
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
1-[(2-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597878
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765
2-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104597815
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107576432
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107627474
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024920

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 107576434) is 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YOHYQDNDQDEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c1-13(11(19)20)3-2-4-18(13)12(21)17-7-5-8(14)10(16)9(15)6-7/h5-6H,2-4H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107576434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).