2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid

C17H24F5NO5 — CID 90083823

IUPAC2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(CCC(F)(F)F)C(CCC(C)(F)F)C(=O)O
InChIInChI=1S/C17H24F5NO5/c1-9(2)12-8-28-15(27)23(12)13(24)10(5-7-17(20,21)22)11(14(25)26)4-6-16(3,18)19/h9-12H,4-8H2,1-3H3,(H,25,26)/t10?,11?,12-/m1/s1
InChIKeyCAQNMUXHHVSYOH-HTAVTVPLSA-N
MW417.37 g/mol
LogP4.08
Rot. Bonds9

About 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid

2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid (PubChem CID 90083823) has the molecular formula C17H24F5NO5 and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid.

Molecular Properties

Compound Name2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid
PubChem CID90083823
Molecular FormulaC17H24F5NO5
Molecular Weight417.37 g/mol
Exact Mass417.16
IUPAC Name2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(CCC(F)(F)F)C(CCC(C)(F)F)C(=O)O
InChIInChI=1S/C17H24F5NO5/c1-9(2)12-8-28-15(27)23(12)13(24)10(5-7-17(20,21)22)11(14(25)26)4-6-16(3,18)19/h9-12H,4-8H2,1-3H3,(H,25,26)/t10?,11?,12-/m1/s1
InChIKeyCAQNMUXHHVSYOH-HTAVTVPLSA-N
XLogP4.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
The IUPAC name of 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid (CID 90083823) is 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid.
What is the SMILES notation for 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
The canonical SMILES for 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid is CC(C)[C@H]1COC(=O)N1C(=O)C(CCC(F)(F)F)C(CCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
The InChIKey is CAQNMUXHHVSYOH-HTAVTVPLSA-N. The full InChI is InChI=1S/C17H24F5NO5/c1-9(2)12-8-28-15(27)23(12)13(24)10(5-7-17(20,21)22)11(14(25)26)4-6-16(3,18)19/h9-12H,4-8H2,1-3H3,(H,25,26)/t10?,11?,12-/m1/s1.
What are the key properties of 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid has a molecular weight of 417.37 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid is sourced from PubChem (CID 90083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).