tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C41H54N2O8 — CID 162179336

IUPACtert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC=C(C=O)C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1.C[C@H](c1ccccc1)N1C[C@@](CCC=O)(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C21H27NO4.C20H27NO4/c1-15(13-23)11-21(19(25)26-20(3,4)5)12-18(24)22(14-21)16(2)17-9-7-6-8-10-17;1-15(16-9-6-5-7-10-16)21-14-20(11-8-12-22,13-17(21)23)18(24)25-19(2,3)4/h6-10,13,16H,1,11-12,14H2,2-5H3;5-7,9-10,12,15H,8,11,13-14H2,1-4H3/t16-,21+;15-,20+/m11/s1
InChIKeyZOUSARAUGQNOND-IMVULHIJSA-N
MW702.89 g/mol
LogP6.74
Rot. Bonds12

About tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 162179336) has the molecular formula C41H54N2O8 and a molecular weight of 702.89 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID162179336
Molecular FormulaC41H54N2O8
Molecular Weight702.89 g/mol
Exact Mass702.39
IUPAC Nametert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC=C(C=O)C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1.C[C@H](c1ccccc1)N1C[C@@](CCC=O)(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C21H27NO4.C20H27NO4/c1-15(13-23)11-21(19(25)26-20(3,4)5)12-18(24)22(14-21)16(2)17-9-7-6-8-10-17;1-15(16-9-6-5-7-10-16)21-14-20(11-8-12-22,13-17(21)23)18(24)25-19(2,3)4/h6-10,13,16H,1,11-12,14H2,2-5H3;5-7,9-10,12,15H,8,11,13-14H2,1-4H3/t16-,21+;15-,20+/m11/s1
InChIKeyZOUSARAUGQNOND-IMVULHIJSA-N
XLogP6.74
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
(4R)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]-4-prop-2-enylpyrrolidin-2-one
CID 67490961
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
(3S)-N-benzyl-3-(fluoromethyl)-N-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 54176069
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915
(4S)-4-(2-bromoethyl)-4-(methoxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 67490858
tert-butyl 5-oxo-1-[(1R)-1-phenylethyl]-2-(phenylmethoxymethyl)-3-prop-2-enylpyrrolidine-3-carboxylate
CID 142700775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 162179336) is tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is C=C(C=O)C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1.C[C@H](c1ccccc1)N1C[C@@](CCC=O)(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is ZOUSARAUGQNOND-IMVULHIJSA-N. The full InChI is InChI=1S/C21H27NO4.C20H27NO4/c1-15(13-23)11-21(19(25)26-20(3,4)5)12-18(24)22(14-21)16(2)17-9-7-6-8-10-17;1-15(16-9-6-5-7-10-16)21-14-20(11-8-12-22,13-17(21)23)18(24)25-19(2,3)4/h6-10,13,16H,1,11-12,14H2,2-5H3;5-7,9-10,12,15H,8,11,13-14H2,1-4H3/t16-,21+;15-,20+/m11/s1.
What are the key properties of tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 702.89 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 162179336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).