tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate

C24H33NO7 — CID 57342015

IUPACtert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(C[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]2(C)/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H33NO7/c1-22(2,3)30-19(26)13-14-24(7)18(15-16-9-11-17(29-8)12-10-16)25(21(28)32-24)20(27)31-23(4,5)6/h9-14,18H,15H2,1-8H3/b14-13+/t18-,24-/m1/s1
InChIKeyBISWYNDKTRGFQI-HWGJBUNLSA-N
MW447.53 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 57342015) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID57342015
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Nametert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(C[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]2(C)/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H33NO7/c1-22(2,3)30-19(26)13-14-24(7)18(15-16-9-11-17(29-8)12-10-16)25(21(28)32-24)20(27)31-23(4,5)6/h9-14,18H,15H2,1-8H3/b14-13+/t18-,24-/m1/s1
InChIKeyBISWYNDKTRGFQI-HWGJBUNLSA-N
XLogP4.65
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 11517348
tert-butyl 2-[4-[(4-methoxyphenyl)methyl]-2-oxooxathiazolidin-3-yl]-3-methylbutanoate
CID 68538506
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl (E)-3-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enoate
CID 133053467
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
4-[(4-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 77488885
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate (CID 57342015) is tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate is COc1ccc(C[C@H]2N(C(=O)OC(C)(C)C)C(=O)O[C@]2(C)/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is BISWYNDKTRGFQI-HWGJBUNLSA-N. The full InChI is InChI=1S/C24H33NO7/c1-22(2,3)30-19(26)13-14-24(7)18(15-16-9-11-17(29-8)12-10-16)25(21(28)32-24)20(27)31-23(4,5)6/h9-14,18H,15H2,1-8H3/b14-13+/t18-,24-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[(4-methoxyphenyl)methyl]-5-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57342015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).