1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid

C15H18N2O2 — CID 117021267

IUPAC1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)CN1c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-15(2)7-6-12(14(18)19)10-17(15)13-5-3-4-11(8-13)9-16/h3-5,8,12H,6-7,10H2,1-2H3,(H,18,19)
InChIKeyPVQCDTDTNZVLNS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.64
Rot. Bonds2

About 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid

1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid (PubChem CID 117021267) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
PubChem CID117021267
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)CN1c1cccc(C#N)c1
InChIInChI=1S/C15H18N2O2/c1-15(2)7-6-12(14(18)19)10-17(15)13-5-3-4-11(8-13)9-16/h3-5,8,12H,6-7,10H2,1-2H3,(H,18,19)
InChIKeyPVQCDTDTNZVLNS-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
1-(3-chlorophenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
CID 117018414
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
(3R)-1-[(3-cyanophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120278
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
4-(5-amino-2,2-dimethylpiperidin-1-yl)benzonitrile
CID 117021059
3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
CID 117025381
3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile
CID 117019177
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
1-[3-(7-cyano-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325379
3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117023912

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid (CID 117021267) is 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid is CC1(C)CCC(C(=O)O)CN1c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid?
The InChIKey is PVQCDTDTNZVLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)7-6-12(14(18)19)10-17(15)13-5-3-4-11(8-13)9-16/h3-5,8,12H,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid?
1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-6,6-dimethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 117021267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).