2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

C25H33NO7 — CID 134942289

IUPAC2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESC=CCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC=C
InChIInChI=1S/C25H33NO7/c1-6-15-30-21(27)17-20-22(23(28)31-16-7-2)19(14-13-18-11-9-8-10-12-18)26(33-20)24(29)32-25(3,4)5/h6-12,19-20,22H,1-2,13-17H2,3-5H3/t19-,20+,22-/m1/s1
InChIKeySVSNKEJNQQMOAO-RZUBCFFCSA-N
MW459.54 g/mol
LogP4.00
Rot. Bonds10

About 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (PubChem CID 134942289) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
PubChem CID134942289
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate
SMILESC=CCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC=C
InChIInChI=1S/C25H33NO7/c1-6-15-30-21(27)17-20-22(23(28)31-16-7-2)19(14-13-18-11-9-8-10-12-18)26(33-20)24(29)32-25(3,4)5/h6-12,19-20,22H,1-2,13-17H2,3-5H3/t19-,20+,22-/m1/s1
InChIKeySVSNKEJNQQMOAO-RZUBCFFCSA-N
XLogP4.00
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate (CID 134942289) is 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is C=CCOC(=O)C[C@@H]1ON(C(=O)OC(C)(C)C)[C@H](CCc2ccccc2)[C@H]1C(=O)OCC=C.
What is the InChIKey of 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
The InChIKey is SVSNKEJNQQMOAO-RZUBCFFCSA-N. The full InChI is InChI=1S/C25H33NO7/c1-6-15-30-21(27)17-20-22(23(28)31-16-7-2)19(14-13-18-11-9-8-10-12-18)26(33-20)24(29)32-25(3,4)5/h6-12,19-20,22H,1-2,13-17H2,3-5H3/t19-,20+,22-/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-prop-2-enyl (3R,4R,5S)-5-(2-oxo-2-prop-2-enoxyethyl)-3-(2-phenylethyl)-1,2-oxazolidine-2,4-dicarboxylate is sourced from PubChem (CID 134942289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).