1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

C14H23N3O3 — CID 122124130

IUPAC1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC(C)(C)CC#N)C1
InChIInChI=1S/C14H23N3O3/c1-10-6-11(12(18)19)8-17(7-10)13(20)16-9-14(2,3)4-5-15/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyJJQGNWYPXAEQAK-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122124130) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122124130
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCC(C)(C)CC#N)C1
InChIInChI=1S/C14H23N3O3/c1-10-6-11(12(18)19)8-17(7-10)13(20)16-9-14(2,3)4-5-15/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyJJQGNWYPXAEQAK-UHFFFAOYSA-N
XLogP1.68
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2,2,3,3-tetramethylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 122123942
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047
1-(2,3-dimethylbutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122879
5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]azetidine-3-carboxylic acid
CID 79557763
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174638
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122212
1-(4-methoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122197
5-methyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-3-carboxylic acid
CID 122123028
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122124130) is 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCC(C)(C)CC#N)C1.
What is the InChIKey of 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JJQGNWYPXAEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10-6-11(12(18)19)8-17(7-10)13(20)16-9-14(2,3)4-5-15/h10-11H,4,6-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2,2-dimethylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).