2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid

C15H17F2NO3 — CID 66973057

IUPAC2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid
SMILESCC1(C)CCC(c2ccc(F)c(F)c2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H17F2NO3/c1-15(2)6-5-12(18(14(15)21)8-13(19)20)9-3-4-10(16)11(17)7-9/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKWDGACUOHHYOFO-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.74
Rot. Bonds3

About 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid

2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid (PubChem CID 66973057) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid
PubChem CID66973057
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid
SMILESCC1(C)CCC(c2ccc(F)c(F)c2)N(CC(=O)O)C1=O
InChIInChI=1S/C15H17F2NO3/c1-15(2)6-5-12(18(14(15)21)8-13(19)20)9-3-4-10(16)11(17)7-9/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyKWDGACUOHHYOFO-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid?
The IUPAC name of 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid (CID 66973057) is 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid is CC1(C)CCC(c2ccc(F)c(F)c2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid?
The InChIKey is KWDGACUOHHYOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-15(2)6-5-12(18(14(15)21)8-13(19)20)9-3-4-10(16)11(17)7-9/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid?
2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid has a molecular weight of 297.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid is sourced from PubChem (CID 66973057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).