3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

C22H33NO7 — CID 174163738

IUPAC3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(C(=O)OC(C)(C)C)C1CC(C)C
InChIInChI=1S/C22H33NO7/c1-13(2)11-16-18(20(24)28-8)29-19(23(16)21(25)30-22(3,4)5)15-10-9-14(26-6)12-17(15)27-7/h9-10,12-13,16,18-19H,11H2,1-8H3/t16?,18-,19?/m1/s1
InChIKeyWROVHVIWIIXTHY-CUYAVPTFSA-N
MW423.51 g/mol
LogP3.93
Rot. Bonds6

About 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 174163738) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID174163738
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(C(=O)OC(C)(C)C)C1CC(C)C
InChIInChI=1S/C22H33NO7/c1-13(2)11-16-18(20(24)28-8)29-19(23(16)21(25)30-22(3,4)5)15-10-9-14(26-6)12-17(15)27-7/h9-10,12-13,16,18-19H,11H2,1-8H3/t16?,18-,19?/m1/s1
InChIKeyWROVHVIWIIXTHY-CUYAVPTFSA-N
XLogP3.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-O-tert-butyl 5-O-(2,2-dimethylpropanoyl) (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 24829808
sodium (4S,5R)-2-(4-methoxy-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylate
CID 58291156
CID 59245129
CID 59245129
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503
(4S)-2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 130470766
2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 123447507
3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 58571201
tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70640834
(4S)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 67710515
3-O-benzyl 5-O-methyl 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57230837
5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57064229
methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 57044936

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 174163738) is 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(C(=O)OC(C)(C)C)C1CC(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is WROVHVIWIIXTHY-CUYAVPTFSA-N. The full InChI is InChI=1S/C22H33NO7/c1-13(2)11-16-18(20(24)28-8)29-19(23(16)21(25)30-22(3,4)5)15-10-9-14(26-6)12-17(15)27-7/h9-10,12-13,16,18-19H,11H2,1-8H3/t16?,18-,19?/m1/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 174163738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).