1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid

C17H22ClN3O4 — CID 50898249

IUPAC1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(NC(=O)Nc1ccccc1Cl)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22ClN3O4/c1-17(2,15(24)21-9-7-11(8-10-21)14(22)23)20-16(25)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,22,23)(H2,19,20,25)
InChIKeyXIDNDGRRJIRCCH-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.56
Rot. Bonds4

About 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid

1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 50898249) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid
PubChem CID50898249
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(NC(=O)Nc1ccccc1Cl)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H22ClN3O4/c1-17(2,15(24)21-9-7-11(8-10-21)14(22)23)20-16(25)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,22,23)(H2,19,20,25)
InChIKeyXIDNDGRRJIRCCH-UHFFFAOYSA-N
XLogP2.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid (CID 50898249) is 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid is CC(C)(NC(=O)Nc1ccccc1Cl)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is XIDNDGRRJIRCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-17(2,15(24)21-9-7-11(8-10-21)14(22)23)20-16(25)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,22,23)(H2,19,20,25).
What are the key properties of 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid?
1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 50898249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).