2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid

C17H21F2NO3 — CID 66973054

IUPAC2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)CC[C@@]1(C)c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO3/c1-10(14(21)22)20-15(23)16(2,3)5-6-17(20,4)11-7-12(18)9-13(19)8-11/h7-10H,5-6H2,1-4H3,(H,21,22)/t10?,17-/m0/s1
InChIKeyBQDFKTZIZWVNRC-LKDXBUKQSA-N
MW325.36 g/mol
LogP3.30
Rot. Bonds3

About 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid

2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid (PubChem CID 66973054) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid
PubChem CID66973054
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)CC[C@@]1(C)c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO3/c1-10(14(21)22)20-15(23)16(2,3)5-6-17(20,4)11-7-12(18)9-13(19)8-11/h7-10H,5-6H2,1-4H3,(H,21,22)/t10?,17-/m0/s1
InChIKeyBQDFKTZIZWVNRC-LKDXBUKQSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid?
The IUPAC name of 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid (CID 66973054) is 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid is CC(C(=O)O)N1C(=O)C(C)(C)CC[C@@]1(C)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid?
The InChIKey is BQDFKTZIZWVNRC-LKDXBUKQSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-10(14(21)22)20-15(23)16(2,3)5-6-17(20,4)11-7-12(18)9-13(19)8-11/h7-10H,5-6H2,1-4H3,(H,21,22)/t10?,17-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid?
2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid is sourced from PubChem (CID 66973054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).