1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid

C15H22N2O3 — CID 170620640

IUPAC1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
SMILESN#CCC(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1
InChIInChI=1S/C15H22N2O3/c16-7-6-14(18)17-9-12(8-13(10-17)15(19)20)11-4-2-1-3-5-11/h11-13H,1-6,8-10H2,(H,19,20)
InChIKeyOSMDBKGWQPCZPQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.03
Rot. Bonds3

About 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid

1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid (PubChem CID 170620640) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
PubChem CID170620640
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid
SMILESN#CCC(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1
InChIInChI=1S/C15H22N2O3/c16-7-6-14(18)17-9-12(8-13(10-17)15(19)20)11-4-2-1-3-5-11/h11-13H,1-6,8-10H2,(H,19,20)
InChIKeyOSMDBKGWQPCZPQ-UHFFFAOYSA-N
XLogP2.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-(2-cyanoacetyl)pyrrolidine-3-carboxamide
CID 104919327
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
CID 110459560
5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
CID 170620272
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid (CID 170620640) is 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid is N#CCC(=O)N1CC(C(=O)O)CC(C2CCCCC2)C1.
What is the InChIKey of 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid?
The InChIKey is OSMDBKGWQPCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-7-6-14(18)17-9-12(8-13(10-17)15(19)20)11-4-2-1-3-5-11/h11-13H,1-6,8-10H2,(H,19,20).
What are the key properties of 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid?
1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoacetyl)-5-cyclohexylpiperidine-3-carboxylic acid is sourced from PubChem (CID 170620640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).