tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate

C28H35NO4 — CID 142700775

IUPACtert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C28H35NO4/c1-6-17-28(26(31)33-27(3,4)5)18-25(30)29(21(2)23-15-11-8-12-16-23)24(28)20-32-19-22-13-9-7-10-14-22/h6-16,21,24H,1,17-20H2,2-5H3/t21-,24?,28?/m1/s1
InChIKeyFXQBYBVKSKSUDK-ILUYOPMWSA-N
MW449.59 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate

tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 142700775) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID142700775
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nametert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C28H35NO4/c1-6-17-28(26(31)33-27(3,4)5)18-25(30)29(21(2)23-15-11-8-12-16-23)24(28)20-32-19-22-13-9-7-10-14-22/h6-16,21,24H,1,17-20H2,2-5H3/t21-,24?,28?/m1/s1
InChIKeyFXQBYBVKSKSUDK-ILUYOPMWSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.47
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

ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
CID 140904847
tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
(4R)-4-(2-hydroxyethyl)-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-2-one
CID 67490855
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012
(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate (CID 142700775) is tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate is C=CCC1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1COCc1ccccc1.
What is the InChIKey of tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is FXQBYBVKSKSUDK-ILUYOPMWSA-N. The full InChI is InChI=1S/C28H35NO4/c1-6-17-28(26(31)33-27(3,4)5)18-25(30)29(21(2)23-15-11-8-12-16-23)24(28)20-32-19-22-13-9-7-10-14-22/h6-16,21,24H,1,17-20H2,2-5H3/t21-,24?,28?/m1/s1.
What are the key properties of tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate?
tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 142700775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).