methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

C26H27NO5 — CID 57044936

IUPACmethyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H27NO5/c1-29-20-14-15-21(22(16-20)30-2)25-27(17-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24(32-25)26(28)31-3/h4-16,23-25H,17H2,1-3H3/t23-,24+,25?/m0/s1
InChIKeyQKGSHZOMWJRBRK-ZXABPTRBSA-N
MW433.50 g/mol
LogP4.52
Rot. Bonds7

About methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate

methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (PubChem CID 57044936) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
PubChem CID57044936
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namemethyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H27NO5/c1-29-20-14-15-21(22(16-20)30-2)25-27(17-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24(32-25)26(28)31-3/h4-16,23-25H,17H2,1-3H3/t23-,24+,25?/m0/s1
InChIKeyQKGSHZOMWJRBRK-ZXABPTRBSA-N
XLogP4.52
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate (CID 57044936) is methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is COC(=O)[C@@H]1OC(c2ccc(OC)cc2OC)N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
The InChIKey is QKGSHZOMWJRBRK-ZXABPTRBSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-20-14-15-21(22(16-20)30-2)25-27(17-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24(32-25)26(28)31-3/h4-16,23-25H,17H2,1-3H3/t23-,24+,25?/m0/s1.
What are the key properties of methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate?
methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 57044936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).