2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid

C13H13F2NO3 — CID 23092029

IUPAC2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc(F)c(F)c1)N1CCCCC1=O
InChIInChI=1S/C13H13F2NO3/c14-9-5-4-8(7-10(9)15)12(13(18)19)16-6-2-1-3-11(16)17/h4-5,7,12H,1-3,6H2,(H,18,19)
InChIKeyJCMKGLBEKPZQCJ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.10
Rot. Bonds3

About 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid

2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid (PubChem CID 23092029) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid
PubChem CID23092029
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid
SMILESO=C(O)C(c1ccc(F)c(F)c1)N1CCCCC1=O
InChIInChI=1S/C13H13F2NO3/c14-9-5-4-8(7-10(9)15)12(13(18)19)16-6-2-1-3-11(16)17/h4-5,7,12H,1-3,6H2,(H,18,19)
InChIKeyJCMKGLBEKPZQCJ-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid (CID 23092029) is 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid is O=C(O)C(c1ccc(F)c(F)c1)N1CCCCC1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid?
The InChIKey is JCMKGLBEKPZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-9-5-4-8(7-10(9)15)12(13(18)19)16-6-2-1-3-11(16)17/h4-5,7,12H,1-3,6H2,(H,18,19).
What are the key properties of 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid?
2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid has a molecular weight of 269.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-(2-oxopiperidin-1-yl)acetic acid is sourced from PubChem (CID 23092029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).