4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C17H19FN2O4 — CID 154456967

IUPAC4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H19FN2O4/c1-2-24-15(21)14(11-19)17(12-3-5-13(18)6-4-12)7-9-20(10-8-17)16(22)23/h3-6,14H,2,7-10H2,1H3,(H,22,23)
InChIKeyJNHVPSQLOIWFJV-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.54
Rot. Bonds4

About 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 154456967) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID154456967
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H19FN2O4/c1-2-24-15(21)14(11-19)17(12-3-5-13(18)6-4-12)7-9-20(10-8-17)16(22)23/h3-6,14H,2,7-10H2,1H3,(H,22,23)
InChIKeyJNHVPSQLOIWFJV-UHFFFAOYSA-N
XLogP2.54
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-cyano-2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetate
CID 7480502
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
CID 68676661
ethyl (2S)-2-cyano-2-[(4R)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 755304
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl (2R)-2-cyano-2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetate
CID 838970
tert-butyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-4H-azepine-1-carboxylate
CID 69035338
ethyl (2S)-2-cyano-2-[(2R,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]acetate
CID 838968
4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69121361
4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 69339806
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 154456967) is 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is CCOC(=O)C(C#N)C1(c2ccc(F)cc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is JNHVPSQLOIWFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-2-24-15(21)14(11-19)17(12-3-5-13(18)6-4-12)7-9-20(10-8-17)16(22)23/h3-6,14H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyano-2-ethoxy-2-oxoethyl)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154456967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).