(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C11H13F2NO5 — CID 163321571

IUPAC(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2[C@@H]([C@H]1C(=O)O)C2(F)F
InChIInChI=1S/C11H13F2NO5/c1-10(2,3)19-9(18)14-6(8(16)17)4-5(7(14)15)11(4,12)13/h4-6H,1-3H3,(H,16,17)/t4-,5+,6-/m0/s1
InChIKeyWMXLEEMWFFWMAE-JKUQZMGJSA-N
MW277.22 g/mol
LogP1.10
Rot. Bonds1

About (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 163321571) has the molecular formula C11H13F2NO5 and a molecular weight of 277.22 g/mol. Its IUPAC name is (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID163321571
Molecular FormulaC11H13F2NO5
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Name(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2[C@@H]([C@H]1C(=O)O)C2(F)F
InChIInChI=1S/C11H13F2NO5/c1-10(2,3)19-9(18)14-6(8(16)17)4-5(7(14)15)11(4,12)13/h4-6H,1-3H3,(H,16,17)/t4-,5+,6-/m0/s1
InChIKeyWMXLEEMWFFWMAE-JKUQZMGJSA-N
XLogP1.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 163321571) is (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)[C@H]2[C@@H]([C@H]1C(=O)O)C2(F)F.
What is the InChIKey of (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is WMXLEEMWFFWMAE-JKUQZMGJSA-N. The full InChI is InChI=1S/C11H13F2NO5/c1-10(2,3)19-9(18)14-6(8(16)17)4-5(7(14)15)11(4,12)13/h4-6H,1-3H3,(H,16,17)/t4-,5+,6-/m0/s1.
What are the key properties of (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 277.22 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-6,6-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 163321571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).