1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C10H14F3NO2 — CID 155325540

IUPAC1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyJUSXJJMTTJBQQI-JGVFFNPUSA-N
MW237.22 g/mol
LogP1.95
Rot. Bonds3

About 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155325540) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155325540
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](C)C[C@@H]1COC(F)(F)F
InChIInChI=1S/C10H14F3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1
InChIKeyJUSXJJMTTJBQQI-JGVFFNPUSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 174066566
CID 174066566
CID 162380959
CID 162380959
1-[2-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 170768335
1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 155325541
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
tert-butyl (2S,4R)-2-(aminooxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 164852122
1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155324931
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167772125
tert-butyl 2-[(hydroxyamino)oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 156727113

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 155325540) is 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)C[C@@H]1COC(F)(F)F.
What is the InChIKey of 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JUSXJJMTTJBQQI-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-3-9(15)14-5-7(2)4-8(14)6-16-10(11,12)13/h3,7-8H,1,4-6H2,2H3/t7-,8+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 237.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-methyl-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155325540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).