1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H20F3NO — CID 135225969

IUPAC1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(C)(C)C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO/c1-5-11(18)17-7-9(6-12(2,3)4)10(8-17)13(14,15)16/h5,9-10H,1,6-8H2,2-4H3/t9?,10-/m1/s1
InChIKeyZWVQMJHVILGZSS-QVDQXJPCSA-N
MW263.30 g/mol
LogP3.25
Rot. Bonds2

About 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135225969) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135225969
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CC(C)(C)C)[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO/c1-5-11(18)17-7-9(6-12(2,3)4)10(8-17)13(14,15)16/h5,9-10H,1,6-8H2,2-4H3/t9?,10-/m1/s1
InChIKeyZWVQMJHVILGZSS-QVDQXJPCSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.25
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-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 135225969) is 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(C)(C)C)[C@H](C(F)(F)F)C1.
What is the InChIKey of 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZWVQMJHVILGZSS-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-5-11(18)17-7-9(6-12(2,3)4)10(8-17)13(14,15)16/h5,9-10H,1,6-8H2,2-4H3/t9?,10-/m1/s1.
What are the key properties of 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-(2,2-dimethylpropyl)-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135225969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).