2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid

C19H22ClFN2O4 — CID 68675995

IUPAC2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)cc(Cl)c2)(C(C#N)C(=O)O)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-6-4-19(5-7-23,15(11-22)16(24)25)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7H2,1-3H3,(H,24,25)
InChIKeyRWPWKMBLNJCMHH-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid

2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid (PubChem CID 68675995) has the molecular formula C19H22ClFN2O4 and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
PubChem CID68675995
Molecular FormulaC19H22ClFN2O4
Molecular Weight396.85 g/mol
Exact Mass396.13
IUPAC Name2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(F)cc(Cl)c2)(C(C#N)C(=O)O)CC1
InChIInChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-6-4-19(5-7-23,15(11-22)16(24)25)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7H2,1-3H3,(H,24,25)
InChIKeyRWPWKMBLNJCMHH-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The IUPAC name of 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid (CID 68675995) is 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid.
What is the SMILES notation for 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The canonical SMILES for 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid is CC(C)(C)OC(=O)N1CCC(c2cc(F)cc(Cl)c2)(C(C#N)C(=O)O)CC1.
What is the InChIKey of 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
The InChIKey is RWPWKMBLNJCMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4/c1-18(2,3)27-17(26)23-6-4-19(5-7-23,15(11-22)16(24)25)12-8-13(20)10-14(21)9-12/h8-10,15H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(3-chloro-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid?
2-[4-(3-chloro-5-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-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid is sourced from PubChem (CID 68675995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).