tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

C28H35NO5 — CID 77392057

IUPACtert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1ccc(C=CCCC2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-23(24(33-28(29,4)5)21-13-8-7-9-14-21)15-11-10-12-20-16-18-22(19-17-20)25(30)32-6/h7-10,12-14,16-19,23-24H,11,15H2,1-6H3
InChIKeyGSLRLBYDKGPNLZ-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 77392057) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID77392057
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1ccc(C=CCCC2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-23(24(33-28(29,4)5)21-13-8-7-9-14-21)15-11-10-12-20-16-18-22(19-17-20)25(30)32-6/h7-10,12-14,16-19,23-24H,11,15H2,1-6H3
InChIKeyGSLRLBYDKGPNLZ-UHFFFAOYSA-N
XLogP6.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate (CID 77392057) is tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1ccc(C=CCCC2C(c3ccccc3)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GSLRLBYDKGPNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-23(24(33-28(29,4)5)21-13-8-7-9-14-21)15-11-10-12-20-16-18-22(19-17-20)25(30)32-6/h7-10,12-14,16-19,23-24H,11,15H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methoxycarbonylphenyl)but-3-enyl]-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 77392057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).