(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H20FNO4 — CID 165179463

IUPAC(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(F)C([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C13H20FNO4/c1-11(2,3)19-10(18)15-6-13(14)8(12(13,4)5)7(15)9(16)17/h7-8H,6H2,1-5H3,(H,16,17)/t7-,8?,13?/m0/s1
InChIKeyBAIFUVPFLSGZJH-DWHFKYGWSA-N
MW273.30 g/mol
LogP2.05
Rot. Bonds1

About (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 165179463) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID165179463
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2(F)C([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C13H20FNO4/c1-11(2,3)19-10(18)15-6-13(14)8(12(13,4)5)7(15)9(16)17/h7-8H,6H2,1-5H3,(H,16,17)/t7-,8?,13?/m0/s1
InChIKeyBAIFUVPFLSGZJH-DWHFKYGWSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 165179463) is (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1CC2(F)C([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is BAIFUVPFLSGZJH-DWHFKYGWSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-11(2,3)19-10(18)15-6-13(14)8(12(13,4)5)7(15)9(16)17/h7-8H,6H2,1-5H3,(H,16,17)/t7-,8?,13?/m0/s1.
What are the key properties of (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 165179463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).