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

C33H43NO8 — CID 134841686

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](COC(=O)OC(C)(C)C)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43NO8/c1-7-25(8-2)40-27(22-39-32(37)42-33(4,5)6)30-26(20-21-28(35)38-9-3)34(31(36)41-30)29(23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-21,25-27,29-30H,7-9,22H2,1-6H3/b21-20+/t26-,27+,30-/m0/s1
InChIKeyKNMKSQRUWAVZRU-SVLAPZGQSA-N
MW581.71 g/mol
LogP6.61
Rot. Bonds13

About 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

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 (PubChem CID 134841686) has the molecular formula C33H43NO8 and a molecular weight of 581.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID134841686
Molecular FormulaC33H43NO8
Molecular Weight581.71 g/mol
Exact Mass581.30
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](COC(=O)OC(C)(C)C)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43NO8/c1-7-25(8-2)40-27(22-39-32(37)42-33(4,5)6)30-26(20-21-28(35)38-9-3)34(31(36)41-30)29(23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-21,25-27,29-30H,7-9,22H2,1-6H3/b21-20+/t26-,27+,30-/m0/s1
InChIKeyKNMKSQRUWAVZRU-SVLAPZGQSA-N
XLogP6.61
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
CID 102529015
ethyl (E)-3-[(4S,5S)-3-benzhydryl-2-oxo-5-[(1S)-2-oxo-1-pentan-3-yloxyethyl]-1,3-oxazolidin-4-yl]prop-2-enoate
CID 122218327
[(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
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841687
[(2R,3S,4E,6E)-2,3-diacetyloxy-8-oxo-8-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]octa-4,6-dienyl] acetate
CID 134866867
[(4S)-4-ethoxy-4-methyl-3-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclobuten-1-yl] acetate
CID 134887315
ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 134907718
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
tert-butyl 4-benzyl-5-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035102
4-Benzyl-5-(3-ethoxycarbonyl-allyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 70035103
bis[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylethyl] (E)-but-2-enedioate
CID 124166932
bis[(2S)-2-[methyl(propan-2-yloxycarbonyl)amino]-2-phenylethyl] (E)-but-2-enedioate
CID 124167226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H]1[C@@H]([C@@H](COC(=O)OC(C)(C)C)OC(CC)CC)OC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KNMKSQRUWAVZRU-SVLAPZGQSA-N. The full InChI is InChI=1S/C33H43NO8/c1-7-25(8-2)40-27(22-39-32(37)42-33(4,5)6)30-26(20-21-28(35)38-9-3)34(31(36)41-30)29(23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-21,25-27,29-30H,7-9,22H2,1-6H3/b21-20+/t26-,27+,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.71 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134841686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).