1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid

C21H31N3O3 — CID 122013572

IUPAC1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC1(C)CN(Cc2ccccc2)CCC1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H31N3O3/c1-21(2)15-23(13-16-7-4-3-5-8-16)12-10-18(21)22-20(27)24-11-6-9-17(14-24)19(25)26/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyNTLGYNLVHSFHJS-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.79
Rot. Bonds4

About 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid

1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122013572) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122013572
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC1(C)CN(Cc2ccccc2)CCC1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H31N3O3/c1-21(2)15-23(13-16-7-4-3-5-8-16)12-10-18(21)22-20(27)24-11-6-9-17(14-24)19(25)26/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyNTLGYNLVHSFHJS-UHFFFAOYSA-N
XLogP2.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-3-fluoro-3-methylazetidine-1-carboxamide
CID 146122435
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
1-[(2-benzylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122002970
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(3S)-1-[(4,4-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125593
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
1-[(3S,4S)-1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 138055943
1-[(2-phenylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122001829
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-[(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 136583233

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122013572) is 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid is CC1(C)CN(Cc2ccccc2)CCC1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is NTLGYNLVHSFHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2)15-23(13-16-7-4-3-5-8-16)12-10-18(21)22-20(27)24-11-6-9-17(14-24)19(25)26/h3-5,7-8,17-18H,6,9-15H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid?
1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,3-dimethylpiperidin-4-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122013572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).