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

C13H13Cl2FN2O3 — CID 107576495

IUPAC1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-5-7(6-9(15)11(8)16)17-13(21)18-4-2-1-3-10(18)12(19)20/h5-6,10H,1-4H2,(H,17,21)(H,19,20)
InChIKeyAIEKGIPMZLOUOL-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.60
Rot. Bonds2

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

1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 107576495) 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]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID107576495
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-5-7(6-9(15)11(8)16)17-13(21)18-4-2-1-3-10(18)12(19)20/h5-6,10H,1-4H2,(H,17,21)(H,19,20)
InChIKeyAIEKGIPMZLOUOL-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-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576358
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid (CID 107576495) is 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is AIEKGIPMZLOUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c14-8-5-7(6-9(15)11(8)16)17-13(21)18-4-2-1-3-10(18)12(19)20/h5-6,10H,1-4H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid?
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-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]piperidine-2-carboxylic acid is sourced from PubChem (CID 107576495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).