ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate

C22H35NO6 — CID 143005237

IUPACethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate
SMILESCC.CC.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6.2C2H6/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;2*1-2/h5-9H,10-12H2,1-4H3;2*1-2H3
InChIKeyAIWVCSKJCDOAIL-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.29
Rot. Bonds5

About ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate

ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate (PubChem CID 143005237) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate
PubChem CID143005237
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Nameethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate
SMILESCC.CC.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO6.2C2H6/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;2*1-2/h5-9H,10-12H2,1-4H3;2*1-2H3
InChIKeyAIWVCSKJCDOAIL-UHFFFAOYSA-N
XLogP4.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(1,1-Dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 24988273
(1-Methylpiperidin-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
CID 57400423
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
CID 57391772
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
Dimethyl (3r,4r,5s)-(+)-1-methoxycarbonylmethyl-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314816
Ethyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 3568733
tert-butyl (3R,4S)-4,5-dimethyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hexanoate
CID 11257762
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
1-(Tert-butoxycarbonyl)-2-phenylpyrrolidine-2-carboxylic acid
CID 53411724
1-Tert-butoxycarbonyl-2-phenylpyrrolidine-2-carboxylic acid
CID 129387836

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate (CID 143005237) is ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate is CC.CC.COC(=O)CC1(c2ccccc2)COC(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate?
The InChIKey is AIWVCSKJCDOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6.2C2H6/c1-17(2,3)25-15(21)11-19-16(22)24-12-18(19,10-14(20)23-4)13-8-6-5-7-9-13;2*1-2/h5-9H,10-12H2,1-4H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate?
ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate has a molecular weight of 409.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4-phenyl-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 143005237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).