1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid

C15H27Cl2NO6 — CID 91030917

IUPAC1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC.CC(C)(C)OC(=O)N1COC(=O)C1CCC(=O)O.ClCCCl
InChIInChI=1S/C11H17NO6.C2H4Cl2.C2H6/c1-11(2,3)18-10(16)12-6-17-9(15)7(12)4-5-8(13)14;3-1-2-4;1-2/h7H,4-6H2,1-3H3,(H,13,14);1-2H2;1-2H3
InChIKeyUXWLPNNQRNXEPF-UHFFFAOYSA-N
MW388.29 g/mol
LogP3.46
Rot. Bonds4

About 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid

1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid (PubChem CID 91030917) has the molecular formula C15H27Cl2NO6 and a molecular weight of 388.29 g/mol. Its IUPAC name is 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
PubChem CID91030917
Molecular FormulaC15H27Cl2NO6
Molecular Weight388.29 g/mol
Exact Mass387.12
IUPAC Name1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC.CC(C)(C)OC(=O)N1COC(=O)C1CCC(=O)O.ClCCCl
InChIInChI=1S/C11H17NO6.C2H4Cl2.C2H6/c1-11(2,3)18-10(16)12-6-17-9(15)7(12)4-5-8(13)14;3-1-2-4;1-2/h7H,4-6H2,1-3H3,(H,13,14);1-2H2;1-2H3
InChIKeyUXWLPNNQRNXEPF-UHFFFAOYSA-N
XLogP3.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709982
tert-butyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 142751695
tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate
CID 167097686
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl (4S)-4-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709971
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
CID 154673173
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237
3-[4-fluoro-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 118102834
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid?
The IUPAC name of 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid (CID 91030917) is 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid.
What is the SMILES notation for 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid?
The canonical SMILES for 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid is CC.CC(C)(C)OC(=O)N1COC(=O)C1CCC(=O)O.ClCCCl.
What is the InChIKey of 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid?
The InChIKey is UXWLPNNQRNXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6.C2H4Cl2.C2H6/c1-11(2,3)18-10(16)12-6-17-9(15)7(12)4-5-8(13)14;3-1-2-4;1-2/h7H,4-6H2,1-3H3,(H,13,14);1-2H2;1-2H3.
What are the key properties of 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid?
1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid has a molecular weight of 388.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid is sourced from PubChem (CID 91030917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).