methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate

C6H7F4NO2 — CID 126987071

IUPACmethyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H7F4NO2/c1-13-4(12)11-2-5(7,8)6(9,10)3-11/h2-3H2,1H3
InChIKeyFYWHXGARFZYACZ-UHFFFAOYSA-N
MW201.12 g/mol
LogP1.34
Rot. Bonds

About methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate

methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate (PubChem CID 126987071) has the molecular formula C6H7F4NO2 and a molecular weight of 201.12 g/mol. Its IUPAC name is methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
PubChem CID126987071
Molecular FormulaC6H7F4NO2
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Namemethyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H7F4NO2/c1-13-4(12)11-2-5(7,8)6(9,10)3-11/h2-3H2,1H3
InChIKeyFYWHXGARFZYACZ-UHFFFAOYSA-N
XLogP1.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 170710981
ethane;methyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 144942251
methyl 3-ethyl-3-propan-2-ylazetidine-1-carboxylate
CID 174337493
CID 123683302
CID 123683302
methyl 3-fluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 130711152
2-amino-5-methoxycarbonyl-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 84669304
3-fluoro-3-(methoxymethyl)azetidine-1-carboxylic acid
CID 175890600
methyl 3-amino-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 83907145
methyl 2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 83906845
1-(3,3-difluoroazetidin-1-yl)-2-methoxypropan-1-one
CID 126989694
methyl 4,4-dimethoxypiperidine-1-carboxylate
CID 84581625
3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 128659331

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The IUPAC name of methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate (CID 126987071) is methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate is COC(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
The InChIKey is FYWHXGARFZYACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4NO2/c1-13-4(12)11-2-5(7,8)6(9,10)3-11/h2-3H2,1H3.
What are the key properties of methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate?
methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate has a molecular weight of 201.12 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126987071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).