tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

C26H33NO4 — CID 10873559

IUPACtert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)COCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-20(17-29-18-21-11-7-5-8-12-21)15-16-24-27(25(28)31-26(2,3)4)23(19-30-24)22-13-9-6-10-14-22/h5-16,20,23-24H,17-19H2,1-4H3/b16-15+/t20-,23-,24+/m0/s1
InChIKeyPMEJXIYGRGRIFS-VYVDELMRSA-N
MW423.55 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10873559) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID10873559
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nametert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)COCc1ccccc1
InChIInChI=1S/C26H33NO4/c1-20(17-29-18-21-11-7-5-8-12-21)15-16-24-27(25(28)31-26(2,3)4)23(19-30-24)22-13-9-6-10-14-22/h5-16,20,23-24H,17-19H2,1-4H3/b16-15+/t20-,23-,24+/m0/s1
InChIKeyPMEJXIYGRGRIFS-VYVDELMRSA-N
XLogP5.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-((3S,4S)-1-Benzyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490012
Mlv 6976
CID 65882
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
(4S,5R)-(-)-cis-4,5-Diphenyl-2-oxazolidinone
CID 9859564
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
(4R,5S)-(+)-cis-4,5-Diphenyl-2-oxazolidinone
CID 10868374
COX inhibitor, 5a
CID 12444099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 10873559) is tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is C[C@@H](/C=C/[C@H]1OC[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C)COCc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PMEJXIYGRGRIFS-VYVDELMRSA-N. The full InChI is InChI=1S/C26H33NO4/c1-20(17-29-18-21-11-7-5-8-12-21)15-16-24-27(25(28)31-26(2,3)4)23(19-30-24)22-13-9-6-10-14-22/h5-16,20,23-24H,17-19H2,1-4H3/b16-15+/t20-,23-,24+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(E,3S)-3-methyl-4-phenylmethoxybut-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10873559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).