1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid

C14H16ClIN2O3 — CID 107628481

IUPAC1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(Cl)cc2I)C(C(=O)O)C1
InChIInChI=1S/C14H16ClIN2O3/c1-8-4-5-18(12(6-8)13(19)20)14(21)17-11-3-2-9(15)7-10(11)16/h2-3,7-8,12H,4-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyMNNDFNNNDSILOM-UHFFFAOYSA-N
MW422.65 g/mol
LogP3.66
Rot. Bonds2

About 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid

1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 107628481) has the molecular formula C14H16ClIN2O3 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID107628481
Molecular FormulaC14H16ClIN2O3
Molecular Weight422.65 g/mol
Exact Mass421.99
IUPAC Name1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(Cl)cc2I)C(C(=O)O)C1
InChIInChI=1S/C14H16ClIN2O3/c1-8-4-5-18(12(6-8)13(19)20)14(21)17-11-3-2-9(15)7-10(11)16/h2-3,7-8,12H,4-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyMNNDFNNNDSILOM-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dichlorophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425149
N-(4-chloro-2-iodophenyl)-4-methylpiperidine-1-carboxamide
CID 103767711
1-(2,5-dichlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421356
1-[(2-chloro-6-fluorophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114426059
1-(4-chloro-2-fluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421066
1-[(2-chloro-6-methylphenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425691
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744420
2-[(2,4-dimethylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 63111965
1-[(4-fluoro-2-iodophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79766101

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid (CID 107628481) is 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(C(=O)Nc2ccc(Cl)cc2I)C(C(=O)O)C1.
What is the InChIKey of 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is MNNDFNNNDSILOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2O3/c1-8-4-5-18(12(6-8)13(19)20)14(21)17-11-3-2-9(15)7-10(11)16/h2-3,7-8,12H,4-6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid?
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 422.65 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107628481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).