N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide

C11H15F3N2O2 — CID 166411558

IUPACN-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1C[C@@H](C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O2/c1-3-9(17)15-4-10(18)16-5-7(2)8(6-16)11(12,13)14/h3,7-8H,1,4-6H2,2H3,(H,15,17)/t7-,8-/m1/s1
InChIKeyMWFBXNOIECRILM-HTQZYQBOSA-N
MW264.25 g/mol
LogP0.95
Rot. Bonds3

About N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide

N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166411558) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166411558
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC NameN-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N1C[C@@H](C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O2/c1-3-9(17)15-4-10(18)16-5-7(2)8(6-16)11(12,13)14/h3,7-8H,1,4-6H2,2H3,(H,15,17)/t7-,8-/m1/s1
InChIKeyMWFBXNOIECRILM-HTQZYQBOSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-{[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl}prop-2-enamide
CID 60856487
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60948148
2-(prop-2-enylamino)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 79285873
N-methyl-N-[2-oxo-2-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]ethyl]prop-2-enamide
CID 145907981
rac-N-methyl-N-({[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamoyl}methyl)prop-2-enamide
CID 145908387
N-({[(3,3-difluorocyclobutyl)methyl]carbamoyl}methyl)-N-ethylprop-2-enamide
CID 165754399
N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166407460
1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166407683
N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 167747277
N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]acetamide
CID 172626129
N-[2-[[(2R)-2,3-dimethylbutyl]amino]-2-oxoethyl]prop-2-enamide
CID 163513536
1-(3,4-Dimethylpyrrolidin-1-yl)-2-(prop-2-enylamino)ethanone
CID 79278992

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166411558) is N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N1C[C@@H](C)[C@H](C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is MWFBXNOIECRILM-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-3-9(17)15-4-10(18)16-5-7(2)8(6-16)11(12,13)14/h3,7-8H,1,4-6H2,2H3,(H,15,17)/t7-,8-/m1/s1.
What are the key properties of N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 264.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166411558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).