methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate

C9H12FNO3 — CID 51012175

IUPACmethyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@@H]2F)N1C(C)=O
InChIInChI=1S/C9H12FNO3/c1-4(12)11-6-3-5(7(6)10)8(11)9(13)14-2/h5-8H,3H2,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyZUHFLCYKDTXWNO-CWKFCGSDSA-N
MW201.20 g/mol
LogP0.12
Rot. Bonds1

About methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate

methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate (PubChem CID 51012175) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
PubChem CID51012175
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Namemethyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H]([C@@H]2F)N1C(C)=O
InChIInChI=1S/C9H12FNO3/c1-4(12)11-6-3-5(7(6)10)8(11)9(13)14-2/h5-8H,3H2,1-2H3/t5-,6+,7-,8+/m1/s1
InChIKeyZUHFLCYKDTXWNO-CWKFCGSDSA-N
XLogP0.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate (CID 51012175) is methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H]([C@@H]2F)N1C(C)=O.
What is the InChIKey of methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The InChIKey is ZUHFLCYKDTXWNO-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-4(12)11-6-3-5(7(6)10)8(11)9(13)14-2/h5-8H,3H2,1-2H3/t5-,6+,7-,8+/m1/s1.
What are the key properties of methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate has a molecular weight of 201.20 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate is sourced from PubChem (CID 51012175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).