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

C17H22F5NO5 — CID 90083000

IUPAC2-(3,3-difluorocyclobutyl)-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(C(=O)O)C1CC(F)(F)C1
InChIInChI=1S/C17H22F5NO5/c1-8(2)11-7-28-15(27)23(11)13(24)10(3-4-17(20,21)22)12(14(25)26)9-5-16(18,19)6-9/h8-12H,3-7H2,1-2H3,(H,25,26)/t10?,11-,12?/m1/s1
InChIKeyCFSVMABWJXYTBZ-MOENNCHZSA-N
MW415.36 g/mol
LogP3.69
Rot. Bonds7

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

2-(3,3-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid (PubChem CID 90083000) has the molecular formula C17H22F5NO5 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid
PubChem CID90083000
Molecular FormulaC17H22F5NO5
Molecular Weight415.36 g/mol
Exact Mass415.14
IUPAC Name2-(3,3-difluorocyclobutyl)-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(C(=O)O)C1CC(F)(F)C1
InChIInChI=1S/C17H22F5NO5/c1-8(2)11-7-28-15(27)23(11)13(24)10(3-4-17(20,21)22)12(14(25)26)9-5-16(18,19)6-9/h8-12H,3-7H2,1-2H3,(H,25,26)/t10?,11-,12?/m1/s1
InChIKeyCFSVMABWJXYTBZ-MOENNCHZSA-N
XLogP3.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid (CID 90083000) is 2-(3,3-difluorocyclobutyl)-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-difluorocyclobutyl)-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-difluorocyclobutyl)-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(C(=O)O)C1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
The InChIKey is CFSVMABWJXYTBZ-MOENNCHZSA-N. The full InChI is InChI=1S/C17H22F5NO5/c1-8(2)11-7-28-15(27)23(11)13(24)10(3-4-17(20,21)22)12(14(25)26)9-5-16(18,19)6-9/h8-12H,3-7H2,1-2H3,(H,25,26)/t10?,11-,12?/m1/s1.
What are the key properties of 2-(3,3-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid?
2-(3,3-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid has a molecular weight of 415.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-6,6,6-trifluoro-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]hexanoic acid is sourced from PubChem (CID 90083000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).