(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one

C4H4Cl3NO2 — CID 95562008

IUPAC(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one
SMILESO=C1CO[C@@H](C(Cl)(Cl)Cl)N1
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)3-8-2(9)1-10-3/h3H,1H2,(H,8,9)/t3-/m0/s1
InChIKeyCJQDVEAFPRJTCD-VKHMYHEASA-N
MW204.44 g/mol
LogP0.83
Rot. Bonds

About (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one

(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one (PubChem CID 95562008) has the molecular formula C4H4Cl3NO2 and a molecular weight of 204.44 g/mol. Its IUPAC name is (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one
PubChem CID95562008
Molecular FormulaC4H4Cl3NO2
Molecular Weight204.44 g/mol
Exact Mass202.93
IUPAC Name(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one
SMILESO=C1CO[C@@H](C(Cl)(Cl)Cl)N1
InChIInChI=1S/C4H4Cl3NO2/c5-4(6,7)3-8-2(9)1-10-3/h3H,1H2,(H,8,9)/t3-/m0/s1
InChIKeyCJQDVEAFPRJTCD-VKHMYHEASA-N
XLogP0.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-1,3-oxazolidin-4-one
CID 154179037
4-oxo-1,3-oxazolidine-2-carbaldehyde
CID 54534694
4a,5,6,7,8,8a-hexahydro-4H-pyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
CID 157231953
6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]oxazin-3-one
CID 135212645
(4aS)-4a,5,6,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 121288212
(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
CID 156649005
7,8-dihydroxy-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one
CID 175827998
2-[4-amino-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 57162984
(5S,6R)-5-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-6-methylmorpholin-3-one
CID 155041383
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
6-(1-benzylpyrazol-4-yl)-5-methylmorpholin-3-one
CID 139343744
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 155986876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one?
The IUPAC name of (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one (CID 95562008) is (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one.
What is the SMILES notation for (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one?
The canonical SMILES for (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one is O=C1CO[C@@H](C(Cl)(Cl)Cl)N1.
What is the InChIKey of (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one?
The InChIKey is CJQDVEAFPRJTCD-VKHMYHEASA-N. The full InChI is InChI=1S/C4H4Cl3NO2/c5-4(6,7)3-8-2(9)1-10-3/h3H,1H2,(H,8,9)/t3-/m0/s1.
What are the key properties of (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one?
(2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one has a molecular weight of 204.44 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trichloromethyl)-1,3-oxazolidin-4-one is sourced from PubChem (CID 95562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).