2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid

C19H22ClFN2O4 — CID 58727838

IUPAC2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)(C(C#N)C(=O)O)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-8-6-19(7-9-23,13(11-22)16(24)25)12-4-5-15(21)14(20)10-12/h4-5,10,13H,6-9H2,1-3H3,(H,24,25)
InChIKeyIUXBYNFPWJVEFI-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid

2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid (PubChem CID 58727838) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
PubChem CID58727838
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)(C(C#N)C(=O)O)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-8-6-19(7-9-23,13(11-22)16(24)25)12-4-5-15(21)14(20)10-12/h4-5,10,13H,6-9H2,1-3H3,(H,24,25)
InChIKeyIUXBYNFPWJVEFI-UHFFFAOYSA-N
XLogP3.97
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid with MolForge

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Related Compounds

2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
CID 58728708
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 87665341
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
tert-butyl 4-[2-(3-cyano-4-fluorophenyl)ethynyl]-4-hydroxypiperidine-1-carboxylate
CID 86730455

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid (CID 58727838) is 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(Cl)c2)(C(C#N)C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The InChIKey is IUXBYNFPWJVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-8-6-19(7-9-23,13(11-22)16(24)25)12-4-5-15(21)14(20)10-12/h4-5,10,13H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid has a molecular weight of 396.85 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid is sourced from PubChem (CID 58727838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).