acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one

C8H10F3NO2 — CID 170573426

IUPACacetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
SMILESC#C.CN1C(=O)C(O)C[C@H]1C(F)(F)F
InChIInChI=1S/C6H8F3NO2.C2H2/c1-10-4(6(7,8)9)2-3(11)5(10)12;1-2/h3-4,11H,2H2,1H3;1-2H/t3?,4-;/m0./s1
InChIKeyDSUZVHSMJMEMLU-LXNQBTANSA-N
MW209.17 g/mol
LogP0.39
Rot. Bonds

About acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one

acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 170573426) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Nameacetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID170573426
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Nameacetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
SMILESC#C.CN1C(=O)C(O)C[C@H]1C(F)(F)F
InChIInChI=1S/C6H8F3NO2.C2H2/c1-10-4(6(7,8)9)2-3(11)5(10)12;1-2/h3-4,11H,2H2,1H3;1-2H/t3?,4-;/m0./s1
InChIKeyDSUZVHSMJMEMLU-LXNQBTANSA-N
XLogP0.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone
CID 123475695
(3R,5S)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 170326630
(3S,5R)-3-ethynyl-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 170326923
(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 170382340
3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 170574020
1-[(2R)-2-(difluoromethyl)pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 130611482
2,2-Difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)ethanone
CID 131134004
3,3-Difluoro-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
CID 131224790
(3S)-3-hydroxy-5-methyl-1-(2-methylpropyl)pyrrolidin-2-one
CID 89165304
(3R)-3-hydroxy-1,5-dimethylpyrrolidin-2-one
CID 89165412
(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one
CID 131972043
[5-Methyl-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]oxidanium
CID 143833997

Frequently Asked Questions

What is the IUPAC name of acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one (CID 170573426) is acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one is C#C.CN1C(=O)C(O)C[C@H]1C(F)(F)F.
What is the InChIKey of acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is DSUZVHSMJMEMLU-LXNQBTANSA-N. The full InChI is InChI=1S/C6H8F3NO2.C2H2/c1-10-4(6(7,8)9)2-3(11)5(10)12;1-2/h3-4,11H,2H2,1H3;1-2H/t3?,4-;/m0./s1.
What are the key properties of acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one?
acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 209.17 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(5S)-3-hydroxy-1-methyl-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 170573426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).