4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C18H23ClFNO4 — CID 113358119

IUPAC4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)(C(=O)O)CC1
InChIInChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-7-18(8-10-21,15(22)23)11-12-5-4-6-13(20)14(12)19/h4-6H,7-11H2,1-3H3,(H,22,23)
InChIKeyAQVMDIQTANUZRI-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.12
Rot. Bonds3

About 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 113358119) has the molecular formula C18H23ClFNO4 and a molecular weight of 371.84 g/mol. Its IUPAC name is 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID113358119
Molecular FormulaC18H23ClFNO4
Molecular Weight371.84 g/mol
Exact Mass371.13
IUPAC Name4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)(C(=O)O)CC1
InChIInChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-7-18(8-10-21,15(22)23)11-12-5-4-6-13(20)14(12)19/h4-6H,7-11H2,1-3H3,(H,22,23)
InChIKeyAQVMDIQTANUZRI-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 113358119) is 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2cccc(F)c2Cl)(C(=O)O)CC1.
What is the InChIKey of 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is AQVMDIQTANUZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-7-18(8-10-21,15(22)23)11-12-5-4-6-13(20)14(12)19/h4-6H,7-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 371.84 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113358119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).