1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid

C17H23N3O4 — CID 119349399

IUPAC1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(NC(=O)Nc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23N3O4/c1-17(2,19-16(24)18-13-6-4-3-5-7-13)15(23)20-10-8-12(9-11-20)14(21)22/h3-7,12H,8-11H2,1-2H3,(H,21,22)(H2,18,19,24)
InChIKeyTWGHZPJNDYPIRC-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.91
Rot. Bonds4

About 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid

1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid (PubChem CID 119349399) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
PubChem CID119349399
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
SMILESCC(C)(NC(=O)Nc1ccccc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23N3O4/c1-17(2,19-16(24)18-13-6-4-3-5-7-13)15(23)20-10-8-12(9-11-20)14(21)22/h3-7,12H,8-11H2,1-2H3,(H,21,22)(H2,18,19,24)
InChIKeyTWGHZPJNDYPIRC-UHFFFAOYSA-N
XLogP1.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120747225
[2-oxo-2-(phenylcarbamoylamino)ethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059242
N-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 90688649
N-(3-anilinophenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 86978864
1-(4-tert-butylbenzoyl)-N-phenylpiperidine-4-carboxamide
CID 113006047
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 2113074
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
1-(2,2-dimethylpropanoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 55814773
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid (CID 119349399) is 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid is CC(C)(NC(=O)Nc1ccccc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is TWGHZPJNDYPIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,19-16(24)18-13-6-4-3-5-7-13)15(23)20-10-8-12(9-11-20)14(21)22/h3-7,12H,8-11H2,1-2H3,(H,21,22)(H2,18,19,24).
What are the key properties of 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(phenylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).