methyl 3-fluoro-2-oxopiperidine-3-carboxylate

C7H10FNO3 — CID 132595547

IUPACmethyl 3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCNC1=O
InChIInChI=1S/C7H10FNO3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4H2,1H3,(H,9,10)
InChIKeyQJAVQWZJPGQBDL-UHFFFAOYSA-N
MW175.16 g/mol
LogP-0.22
Rot. Bonds1

About methyl 3-fluoro-2-oxopiperidine-3-carboxylate

methyl 3-fluoro-2-oxopiperidine-3-carboxylate (PubChem CID 132595547) has the molecular formula C7H10FNO3 and a molecular weight of 175.16 g/mol. Its IUPAC name is methyl 3-fluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-oxopiperidine-3-carboxylate
PubChem CID132595547
Molecular FormulaC7H10FNO3
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Namemethyl 3-fluoro-2-oxopiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCNC1=O
InChIInChI=1S/C7H10FNO3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4H2,1H3,(H,9,10)
InChIKeyQJAVQWZJPGQBDL-UHFFFAOYSA-N
XLogP-0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
CID 71254298
[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate
CID 130467781
methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 72698830
3-methoxy-3-methylazepan-2-one
CID 89257718
methyl 3-methyldiazinane-3-carboxylate
CID 154020740
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
CID 162342607
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
methyl (3R)-3-hydroxypiperidine-3-carboxylate
CID 86334558
ethane;3-fluoro-3-methylpyrrolidin-2-one
CID 164536225
3,3-diethylpiperidin-2-one
CID 10329495
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-2-oxopiperidine-3-carboxylate (CID 132595547) is methyl 3-fluoro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-2-oxopiperidine-3-carboxylate is COC(=O)C1(F)CCCNC1=O.
What is the InChIKey of methyl 3-fluoro-2-oxopiperidine-3-carboxylate?
The InChIKey is QJAVQWZJPGQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO3/c1-12-6(11)7(8)3-2-4-9-5(7)10/h2-4H2,1H3,(H,9,10).
What are the key properties of methyl 3-fluoro-2-oxopiperidine-3-carboxylate?
methyl 3-fluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 175.16 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 132595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).