3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate

C22H33NO7 — CID 101345556

IUPAC3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1([C@H](O)c2ccc(OC)cc2)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO7/c1-20(2,3)17-23(19(26)30-21(4,5)6)22(13-29-17,18(25)28-8)16(24)14-9-11-15(27-7)12-10-14/h9-12,16-17,24H,13H2,1-8H3/t16-,17-,22-/m1/s1
InChIKeyQAOCWRFMGWHJNH-DRSNIGMVSA-N
MW423.51 g/mol
LogP3.28
Rot. Bonds4

About 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 101345556) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID101345556
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1([C@H](O)c2ccc(OC)cc2)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO7/c1-20(2,3)17-23(19(26)30-21(4,5)6)22(13-29-17,18(25)28-8)16(24)14-9-11-15(27-7)12-10-14/h9-12,16-17,24H,13H2,1-8H3/t16-,17-,22-/m1/s1
InChIKeyQAOCWRFMGWHJNH-DRSNIGMVSA-N
XLogP3.28
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate (CID 101345556) is 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@]1([C@H](O)c2ccc(OC)cc2)CO[C@H](C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is QAOCWRFMGWHJNH-DRSNIGMVSA-N. The full InChI is InChI=1S/C22H33NO7/c1-20(2,3)17-23(19(26)30-21(4,5)6)22(13-29-17,18(25)28-8)16(24)14-9-11-15(27-7)12-10-14/h9-12,16-17,24H,13H2,1-8H3/t16-,17-,22-/m1/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 101345556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).