[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate

C36H43NO6 — CID 134841600

IUPAC[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
SMILESCCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C36H43NO6/c1-6-29(7-2)41-31(25-40-35(39)43-36(3,4)5)33-30(24-23-26-17-11-8-12-18-26)37(34(38)42-33)32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-24,29-33H,6-7,25H2,1-5H3/b24-23+/t30-,31+,33-/m0/s1
InChIKeyVMKAYHZFIGPIGA-FRAMOMNHSA-N
MW585.74 g/mol
LogP8.20
Rot. Bonds12

About [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate

[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate (PubChem CID 134841600) has the molecular formula C36H43NO6 and a molecular weight of 585.74 g/mol. Its IUPAC name is [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
PubChem CID134841600
Molecular FormulaC36H43NO6
Molecular Weight585.74 g/mol
Exact Mass585.31
IUPAC Name[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
SMILESCCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C36H43NO6/c1-6-29(7-2)41-31(25-40-35(39)43-36(3,4)5)33-30(24-23-26-17-11-8-12-18-26)37(34(38)42-33)32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-24,29-33H,6-7,25H2,1-5H3/b24-23+/t30-,31+,33-/m0/s1
InChIKeyVMKAYHZFIGPIGA-FRAMOMNHSA-N
XLogP8.20
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate with MolForge

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Related Compounds

(R)-4-[(1S,2S)-2-Dibenzylamino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 68561796
tert-butyl 4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68561800
Tert-butyl 3-[bis(4-fluorophenyl)methyl]-7,10-dioxa-3,12-diazadispiro[4.0.46.45]tetradecane-12-carboxylate
CID 118970067
[(1R,2R,3S)-3-(dibenzylamino)-2-[(E)-3-phenylprop-1-enyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11006167
[(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11827784
(4R)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,3-dioxolan-2-one
CID 23629604
(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one
CID 50901273
[(Z,4S)-4-(dibenzylamino)-6-phenylhex-5-enyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101001516
(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218323
(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134841597
[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841601
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841686

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The IUPAC name of [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate (CID 134841600) is [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate.
What is the SMILES notation for [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The canonical SMILES for [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate is CCC(CC)O[C@H](COC(=O)OC(C)(C)C)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
The InChIKey is VMKAYHZFIGPIGA-FRAMOMNHSA-N. The full InChI is InChI=1S/C36H43NO6/c1-6-29(7-2)41-31(25-40-35(39)43-36(3,4)5)33-30(24-23-26-17-11-8-12-18-26)37(34(38)42-33)32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-24,29-33H,6-7,25H2,1-5H3/b24-23+/t30-,31+,33-/m0/s1.
What are the key properties of [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate?
[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate has a molecular weight of 585.74 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate is sourced from PubChem (CID 134841600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).