5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid

C15H19N3O5 — CID 122101780

IUPAC5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-5-11(14(19)20)8-17(7-9)15(21)16-12-4-3-10(2)13(6-12)18(22)23/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyKPCUYBJGCACICQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.48
Rot. Bonds3

About 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122101780) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122101780
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-5-11(14(19)20)8-17(7-9)15(21)16-12-4-3-10(2)13(6-12)18(22)23/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyKPCUYBJGCACICQ-UHFFFAOYSA-N
XLogP2.48
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 100618454
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[[4-(dimethylcarbamoyl)-3-methylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102456
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(4-cyano-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103154
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
5-methyl-1-[[4-methyl-3-(1,3-oxazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102599
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122101780) is 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KPCUYBJGCACICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9-5-11(14(19)20)8-17(7-9)15(21)16-12-4-3-10(2)13(6-12)18(22)23/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).