2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid

C17H21F2NO4 — CID 66972975

IUPAC2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)[C@@H](O)C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-14,21H,4,8H2,1-3H3,(H,22,23)/t12?,13-,14+/m1/s1
InChIKeyWLPXWKPILPZZBZ-IUZLNWEFSA-N
MW341.35 g/mol
LogP2.49
Rot. Bonds4

About 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid

2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid (PubChem CID 66972975) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid
PubChem CID66972975
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)[C@@H](O)C[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-14,21H,4,8H2,1-3H3,(H,22,23)/t12?,13-,14+/m1/s1
InChIKeyWLPXWKPILPZZBZ-IUZLNWEFSA-N
XLogP2.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid?
The IUPAC name of 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid (CID 66972975) is 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid?
The canonical SMILES for 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(C)(C)[C@@H](O)C[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid?
The InChIKey is WLPXWKPILPZZBZ-IUZLNWEFSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-4-12(15(22)23)20-13(8-14(21)17(2,3)16(20)24)9-5-10(18)7-11(19)6-9/h5-7,12-14,21H,4,8H2,1-3H3,(H,22,23)/t12?,13-,14+/m1/s1.
What are the key properties of 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid?
2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid has a molecular weight of 341.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid is sourced from PubChem (CID 66972975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).