(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one

C8H12F2N2O — CID 140764621

IUPAC(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one
SMILESCN1C(=O)[C@@H](N)CCC2C1C2(F)F
InChIInChI=1S/C8H12F2N2O/c1-12-6-4(8(6,9)10)2-3-5(11)7(12)13/h4-6H,2-3,11H2,1H3/t4?,5-,6?/m0/s1
InChIKeyGGNDMMZSWIEWCS-XRVVJQKQSA-N
MW190.19 g/mol
LogP0.20
Rot. Bonds

About (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one

(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one (PubChem CID 140764621) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one
PubChem CID140764621
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one
SMILESCN1C(=O)[C@@H](N)CCC2C1C2(F)F
InChIInChI=1S/C8H12F2N2O/c1-12-6-4(8(6,9)10)2-3-5(11)7(12)13/h4-6H,2-3,11H2,1H3/t4?,5-,6?/m0/s1
InChIKeyGGNDMMZSWIEWCS-XRVVJQKQSA-N
XLogP0.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one?
The IUPAC name of (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one (CID 140764621) is (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one.
What is the SMILES notation for (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one?
The canonical SMILES for (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one is CN1C(=O)[C@@H](N)CCC2C1C2(F)F.
What is the InChIKey of (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one?
The InChIKey is GGNDMMZSWIEWCS-XRVVJQKQSA-N. The full InChI is InChI=1S/C8H12F2N2O/c1-12-6-4(8(6,9)10)2-3-5(11)7(12)13/h4-6H,2-3,11H2,1H3/t4?,5-,6?/m0/s1.
What are the key properties of (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one?
(4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one has a molecular weight of 190.19 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-8,8-difluoro-2-methyl-2-azabicyclo[5.1.0]octan-3-one is sourced from PubChem (CID 140764621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).