1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid

C16H18N2O3 — CID 122113089

IUPAC1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C16H18N2O3/c1-11-5-6-14(16(20)21)10-18(11)15(19)13-4-2-3-12(9-13)7-8-17/h2-4,9,11,14H,5-7,10H2,1H3,(H,20,21)
InChIKeyQLCLVEOGMJQIBV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.08
Rot. Bonds3

About 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113089) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113089
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C16H18N2O3/c1-11-5-6-14(16(20)21)10-18(11)15(19)13-4-2-3-12(9-13)7-8-17/h2-4,9,11,14H,5-7,10H2,1H3,(H,20,21)
InChIKeyQLCLVEOGMJQIBV-UHFFFAOYSA-N
XLogP2.08
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
(3S,6R)-1-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 166317624
6-methyl-1-(2-phenylmethoxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 122113029
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 82135611
1-[3-(cyanomethyl)benzoyl]-2-[(sulfamoylamino)methyl]piperidine
CID 126816757

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid (CID 122113089) is 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cccc(CC#N)c1.
What is the InChIKey of 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is QLCLVEOGMJQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-6-14(16(20)21)10-18(11)15(19)13-4-2-3-12(9-13)7-8-17/h2-4,9,11,14H,5-7,10H2,1H3,(H,20,21).
What are the key properties of 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)benzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).