1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C17H20N2O4 — CID 72895498

IUPAC1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)c2ccccc2C#N)C1
InChIInChI=1S/C17H20N2O4/c1-23-10-8-17(16(21)22)7-4-9-19(12-17)15(20)14-6-3-2-5-13(14)11-18/h2-3,5-6H,4,7-10,12H2,1H3,(H,21,22)
InChIKeyXKLJQTQZLJJTBL-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.90
Rot. Bonds5

About 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 72895498) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID72895498
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(C(=O)c2ccccc2C#N)C1
InChIInChI=1S/C17H20N2O4/c1-23-10-8-17(16(21)22)7-4-9-19(12-17)15(20)14-6-3-2-5-13(14)11-18/h2-3,5-6H,4,7-10,12H2,1H3,(H,21,22)
InChIKeyXKLJQTQZLJJTBL-UHFFFAOYSA-N
XLogP1.90
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
(3S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97117341
(3R)-1-(1-tert-butylpyrrole-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97137291
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422
1-(2-bromobenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 63134142
1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 56918920
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
(3R)-3-(methoxymethyl)-1-(2-methylquinoline-8-carbonyl)piperidine-3-carboxylic acid
CID 129468538
2-[(6R)-3-oxo-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-8-carbonyl]benzonitrile
CID 97279265
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
3-(2-methoxyethyl)-1-pyridazin-3-ylpiperidine-3-carboxylic acid
CID 86283726

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 72895498) is 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(C(=O)c2ccccc2C#N)C1.
What is the InChIKey of 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is XKLJQTQZLJJTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-23-10-8-17(16(21)22)7-4-9-19(12-17)15(20)14-6-3-2-5-13(14)11-18/h2-3,5-6H,4,7-10,12H2,1H3,(H,21,22).
What are the key properties of 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanobenzoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72895498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).