1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one

C18H20F3NO — CID 171093046

IUPAC1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)C1
InChIInChI=1S/C18H20F3NO/c1-4-16(23)22-11-15(17(2,3)12-22)10-7-13-5-8-14(9-6-13)18(19,20)21/h4-10,15H,1,11-12H2,2-3H3/b10-7+/t15-/m1/s1
InChIKeyOSTXTVSCSPLTJG-JOZWUWCOSA-N
MW323.36 g/mol
LogP4.39
Rot. Bonds3

About 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171093046) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171093046
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)C1
InChIInChI=1S/C18H20F3NO/c1-4-16(23)22-11-15(17(2,3)12-22)10-7-13-5-8-14(9-6-13)18(19,20)21/h4-10,15H,1,11-12H2,2-3H3/b10-7+/t15-/m1/s1
InChIKeyOSTXTVSCSPLTJG-JOZWUWCOSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 171093046) is 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)C1.
What is the InChIKey of 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OSTXTVSCSPLTJG-JOZWUWCOSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-4-16(23)22-11-15(17(2,3)12-22)10-7-13-5-8-14(9-6-13)18(19,20)21/h4-10,15H,1,11-12H2,2-3H3/b10-7+/t15-/m1/s1.
What are the key properties of 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 323.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171093046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).