1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid

C16H28N2O3 — CID 122017007

IUPAC1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC1CCCC([C@H](C)NC(=O)N2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-11-4-3-5-14(10-11)12(2)17-16(21)18-8-6-13(7-9-18)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12-,14?/m0/s1
InChIKeyGJBBKNACSVHHIK-LXVYMNJGSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds3

About 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid

1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122017007) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122017007
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCC1CCCC([C@H](C)NC(=O)N2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-11-4-3-5-14(10-11)12(2)17-16(21)18-8-6-13(7-9-18)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12-,14?/m0/s1
InChIKeyGJBBKNACSVHHIK-LXVYMNJGSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
1-[1-(oxan-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114115277
4-N-(1-cyclopropylethyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 47036573
4-methyl-N-[1-(oxan-4-yl)ethyl]piperidine-1-carboxamide
CID 113258503
N-(1-cyclohexylethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 111507122
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid
CID 125149705
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
1-(heptan-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 61465992
1-[[(1R,2R)-2-methoxycyclopentyl]carbamoyl]piperidine-4-carboxylic acid
CID 122016519

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid (CID 122017007) is 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid is CC1CCCC([C@H](C)NC(=O)N2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is GJBBKNACSVHHIK-LXVYMNJGSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-11-4-3-5-14(10-11)12(2)17-16(21)18-8-6-13(7-9-18)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12-,14?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-methylcyclohexyl)ethyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122017007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).