(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C8H11Cl2NO3 — CID 44889097

IUPAC(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cl)Cl
InChIInChI=1S/C8H11Cl2NO3/c1-4(2)5-3-14-8(13)11(5)7(12)6(9)10/h4-6H,3H2,1-2H3/t5-/m1/s1
InChIKeyNQAAHEDTNQIHIO-RXMQYKEDSA-N
MW240.09 g/mol
LogP1.79
Rot. Bonds2

About (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 44889097) has the molecular formula C8H11Cl2NO3 and a molecular weight of 240.09 g/mol. Its IUPAC name is (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID44889097
Molecular FormulaC8H11Cl2NO3
Molecular Weight240.09 g/mol
Exact Mass239.01
IUPAC Name(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cl)Cl
InChIInChI=1S/C8H11Cl2NO3/c1-4(2)5-3-14-8(13)11(5)7(12)6(9)10/h4-6H,3H2,1-2H3/t5-/m1/s1
InChIKeyNQAAHEDTNQIHIO-RXMQYKEDSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134899739
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
(4S)-3-[(2S)-2-(4-fluorophenyl)butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130277630
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
CID 5242505
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 44889097) is (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)C(Cl)Cl.
What is the InChIKey of (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NQAAHEDTNQIHIO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11Cl2NO3/c1-4(2)5-3-14-8(13)11(5)7(12)6(9)10/h4-6H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 240.09 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 44889097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).