ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate

C25H35NO5 — CID 140857543

IUPACethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2CC)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C25H35NO5/c1-6-16-12-8-9-13-17(16)20-22(27)19(25(3,4)5)21(24(29)30-7-2)26(20)23(28)18-14-10-11-15-31-18/h8-9,12-13,18-21H,6-7,10-11,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1
InChIKeyJNZVKCGBERBAOW-WOZUAGRISA-N
MW429.56 g/mol
LogP3.86
Rot. Bonds5

About ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate

ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate (PubChem CID 140857543) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate
PubChem CID140857543
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Nameethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2CC)N1C(=O)[C@@H]1CCCCO1
InChIInChI=1S/C25H35NO5/c1-6-16-12-8-9-13-17(16)20-22(27)19(25(3,4)5)21(24(29)30-7-2)26(20)23(28)18-14-10-11-15-31-18/h8-9,12-13,18-21H,6-7,10-11,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1
InChIKeyJNZVKCGBERBAOW-WOZUAGRISA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,4R,6R,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58176503
[(3R,5S)-5-[2-[(1R,2S)-1-ethoxycarbonyl-2-[(Z)-oct-1-enyl]cyclopropyl]acetyl]-1-propanoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 58176854
ethyl (1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 123255474
ethyl (2S,3R,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 140857410
2-O-ethyl 1-O-propan-2-yl (2S,3R,5S)-3-tert-butyl-5-(2-fluorophenyl)-4-oxopyrrolidine-1,2-dicarboxylate
CID 140857625
ethyl (2S,3R,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-oxopyrrolidine-2-carboxylate
CID 140857632
ethyl (2S,3S,4S,5S)-4-amino-3-tert-butyl-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140858464
ethyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 156529197
methyl (2S,5R)-1-benzoyl-4-oxo-5-phenylpyrrolidine-2-carboxylate
CID 102178927
2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate
CID 134866534
2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate
CID 134866545
2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate
CID 134866584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate (CID 140857543) is ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)C(=O)[C@H](c2ccccc2CC)N1C(=O)[C@@H]1CCCCO1.
What is the InChIKey of ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate?
The InChIKey is JNZVKCGBERBAOW-WOZUAGRISA-N. The full InChI is InChI=1S/C25H35NO5/c1-6-16-12-8-9-13-17(16)20-22(27)19(25(3,4)5)21(24(29)30-7-2)26(20)23(28)18-14-10-11-15-31-18/h8-9,12-13,18-21H,6-7,10-11,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate?
ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,5S)-3-tert-butyl-5-(2-ethylphenyl)-1-[(2S)-oxane-2-carbonyl]-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 140857543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).