3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C20H29NO6 — CID 54520838

IUPAC3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H29NO6/c1-8-25-17(22)16-15(13-9-11-14(24-7)12-10-13)21(20(5,6)26-16)18(23)27-19(2,3)4/h9-12,15-16H,8H2,1-7H3/t15-,16+/m0/s1
InChIKeyYPRKHSVTBBLXBH-JKSUJKDBSA-N
MW379.45 g/mol
LogP3.67
Rot. Bonds4

About 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 54520838) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID54520838
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H29NO6/c1-8-25-17(22)16-15(13-9-11-14(24-7)12-10-13)21(20(5,6)26-16)18(23)27-19(2,3)4/h9-12,15-16H,8H2,1-7H3/t15-,16+/m0/s1
InChIKeyYPRKHSVTBBLXBH-JKSUJKDBSA-N
XLogP3.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(2-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 54365105
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
CID 138743570
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107
tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 10982913
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
3-O-tert-butyl 5-O-(5-hydroxy-8-methoxy-2,10,10-trimethyl-9H-anthracen-1-yl) (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 142960399

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 54520838) is 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is CCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is YPRKHSVTBBLXBH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29NO6/c1-8-25-17(22)16-15(13-9-11-14(24-7)12-10-13)21(20(5,6)26-16)18(23)27-19(2,3)4/h9-12,15-16H,8H2,1-7H3/t15-,16+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 379.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-ethyl (4S,5R)-4-(4-methoxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 54520838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).