2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

C15H17F2NO4 — CID 66732241

IUPAC2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-22-15(21)18-3-2-10(14(19)20)7-13(18)6-9-4-11(16)8-12(17)5-9/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyPWVBMGVWWCRFFO-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.44
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66732241) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66732241
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-22-15(21)18-3-2-10(14(19)20)7-13(18)6-9-4-11(16)8-12(17)5-9/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyPWVBMGVWWCRFFO-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66732241) is 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is PWVBMGVWWCRFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-22-15(21)18-3-2-10(14(19)20)7-13(18)6-9-4-11(16)8-12(17)5-9/h4-5,8,10,13H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66732241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).