4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid

C15H18N2O2 — CID 117008033

IUPAC4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(C)cc(N2CCC(C#N)(C(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O2/c1-11-7-12(2)9-13(8-11)17-5-3-15(10-16,4-6-17)14(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeySBKNRRIBCNGORA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.50
Rot. Bonds2

About 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid

4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid (PubChem CID 117008033) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid
PubChem CID117008033
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(C)cc(N2CCC(C#N)(C(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O2/c1-11-7-12(2)9-13(8-11)17-5-3-15(10-16,4-6-17)14(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeySBKNRRIBCNGORA-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid
CID 117008032
2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid
CID 117002549
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
4-cyano-1-(1-phenylethyl)piperidine-4-carboxylic acid
CID 117008017
2-[4-(3,5-dimethylphenyl)piperazin-1-yl]acetic acid
CID 82118959
4-(difluoromethyl)-1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 115050174
1-acetyl-3-cyanopyrrolidine-3-carboxylic acid
CID 130812774
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113075589
1-(4-cyanophenyl)-4-(methylamino)piperidine-4-carboxylic acid
CID 117011987
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013336
1-(3,5-dimethylphenyl)-2,2-dimethylpiperidine-3-carboxylic acid
CID 117019445

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid (CID 117008033) is 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid is Cc1cc(C)cc(N2CCC(C#N)(C(=O)O)CC2)c1.
What is the InChIKey of 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid?
The InChIKey is SBKNRRIBCNGORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-7-12(2)9-13(8-11)17-5-3-15(10-16,4-6-17)14(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid?
4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 117008033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).