methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate

C9H12FNO3 — CID 75600072

IUPACmethyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)C1C2CC(C2F)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
InChIKeyZUHFLCYKDTXWNO-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.12
Rot. Bonds1

About methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate

methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate (PubChem CID 75600072) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
PubChem CID75600072
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Namemethyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)C1C2CC(C2F)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
InChIKeyZUHFLCYKDTXWNO-UHFFFAOYSA-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 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate with MolForge

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Related Compounds

N-acetyl-4-fluoro-3,5-methanoproline
CID 129860102
Methyl 2-acetyl-4-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095288
O2-tert-butyl O3-methyl 2-azabicyclo[2.1.1]hexane-2,3-dicarboxylate
CID 129987462
Methyl 2-acetyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095287
methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 101367172
2-O-tert-butyl 1-O,3-O-dimethyl 2-azabicyclo[2.1.1]hexane-1,2,3-tricarboxylate
CID 134916361
N-acetyl-3,5-methanoproline methyl ester
CID 137223005
methyl (1R,3R,4R,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 11195003
methyl (1S,3S,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate
CID 51012175
methyl (1S,4R,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 60153517
2-O-tert-butyl 3-O-methyl (1S,3S,4S,5R)-5-fluoro-2-azabicyclo[2.1.1]hexane-2,3-dicarboxylate
CID 60153670
methyl (1R,4S,5R)-2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 60153672

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The IUPAC name of methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate (CID 75600072) is methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate.
What is the SMILES notation for methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The canonical SMILES for methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate is COC(=O)C1C2CC(C2F)N1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The InChIKey is ZUHFLCYKDTXWNO-UHFFFAOYSA-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.
What are the key properties of methyl 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate?
methyl 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 2-acetyl-5-fluoro-2-azabicyclo[2.1.1]hexane-3-carboxylate is sourced from PubChem (CID 75600072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).