1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one

C12H20FNO2 — CID 129348839

IUPAC1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCCO[C@@H](CF)C1
InChIInChI=1S/C12H20FNO2/c1-4-12(2,3)11(15)14-6-5-7-16-10(8-13)9-14/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1
InChIKeyGHZKGXMFVCQCHG-JTQLQIEISA-N
MW229.29 g/mol
LogP1.79
Rot. Bonds3

About 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one

1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one (PubChem CID 129348839) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one
PubChem CID129348839
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CCCO[C@@H](CF)C1
InChIInChI=1S/C12H20FNO2/c1-4-12(2,3)11(15)14-6-5-7-16-10(8-13)9-14/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1
InChIKeyGHZKGXMFVCQCHG-JTQLQIEISA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]methanone
CID 129349008
2-fluoro-1-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpropan-1-one
CID 130165226
1-[(2R)-2-ethylmorpholin-4-yl]-2,2-dimethylpropan-1-one
CID 166684101
1-[2-(bromomethyl)morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 81211878
[(2S)-2-(fluoromethyl)morpholin-4-yl]-phenylmethanone
CID 129348847
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82820748
2-methyl-2-(oxolan-2-ylmethyl)but-3-enoic acid
CID 102639762
2-amino-3,3,3-trifluoro-1-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpropan-1-one
CID 81202845
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
CID 124515405

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one (CID 129348839) is 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1CCCO[C@@H](CF)C1.
What is the InChIKey of 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one?
The InChIKey is GHZKGXMFVCQCHG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20FNO2/c1-4-12(2,3)11(15)14-6-5-7-16-10(8-13)9-14/h4,10H,1,5-9H2,2-3H3/t10-/m0/s1.
What are the key properties of 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one?
1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one has a molecular weight of 229.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(fluoromethyl)-1,4-oxazepan-4-yl]-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 129348839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).