(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C11H15F2NO4 — CID 86346421

IUPAC(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2C(C[C@H]1C(=O)O)C2(F)F
InChIInChI=1S/C11H15F2NO4/c1-10(2,3)18-9(17)14-6(8(15)16)4-5-7(14)11(5,12)13/h5-7H,4H2,1-3H3,(H,15,16)/t5?,6-,7?/m0/s1
InChIKeyLSTRNSGAOYAQTB-HUDPQJTASA-N
MW263.24 g/mol
LogP1.71
Rot. Bonds1

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

(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 86346421) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID86346421
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2C(C[C@H]1C(=O)O)C2(F)F
InChIInChI=1S/C11H15F2NO4/c1-10(2,3)18-9(17)14-6(8(15)16)4-5-7(14)11(5,12)13/h5-7H,4H2,1-3H3,(H,15,16)/t5?,6-,7?/m0/s1
InChIKeyLSTRNSGAOYAQTB-HUDPQJTASA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,3R,5S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 99869512
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl (2S,3R,5R,7S)-3-amino-2-fluoro-6-azatricyclo[3.2.1.02,7]octane-6-carboxylate
CID 163656857
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,4S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 93478051
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 89467354
(2S,5R)-5-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 101111979

Frequently Asked Questions

What is the IUPAC name of (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 86346421) is (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2C(C[C@H]1C(=O)O)C2(F)F.
What is the InChIKey of (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is LSTRNSGAOYAQTB-HUDPQJTASA-N. The full InChI is InChI=1S/C11H15F2NO4/c1-10(2,3)18-9(17)14-6(8(15)16)4-5-7(14)11(5,12)13/h5-7H,4H2,1-3H3,(H,15,16)/t5?,6-,7?/m0/s1.
What are the key properties of (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 86346421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).