3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate

C21H29NO7 — CID 10905611

IUPAC3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1COC(C)(CCC(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(18(24)26-5)14-28-21(22,4)12-11-17(23)27-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-,21?/m0/s1
InChIKeyWCFJIOSWARGIBD-BJQOMGFOSA-N
MW407.46 g/mol
LogP3.04
Rot. Bonds6

About 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 10905611) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID10905611
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1COC(C)(CCC(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(18(24)26-5)14-28-21(22,4)12-11-17(23)27-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-,21?/m0/s1
InChIKeyWCFJIOSWARGIBD-BJQOMGFOSA-N
XLogP3.04
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate (CID 10905611) is 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@@H]1COC(C)(CCC(=O)OCc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is WCFJIOSWARGIBD-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-16(18(24)26-5)14-28-21(22,4)12-11-17(23)27-13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3/t16-,21?/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.04, 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 4-O-methyl (4S)-2-methyl-2-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 10905611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).