tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate

C20H33NO4 — CID 134849835

IUPACtert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate
SMILESCCC(=O)/C=C/CC[C@H]1CC[C@H](CC(=O)CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-17(22)11-9-8-10-15-12-13-16(14-18(23)7-2)21(15)19(24)25-20(3,4)5/h9,11,15-16H,6-8,10,12-14H2,1-5H3/b11-9+/t15-,16+/m0/s1
InChIKeyZGJWXXSLUAZWGQ-XLMABTLZSA-N
MW351.49 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate (PubChem CID 134849835) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate
PubChem CID134849835
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate
SMILESCCC(=O)/C=C/CC[C@H]1CC[C@H](CC(=O)CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-6-17(22)11-9-8-10-15-12-13-16(14-18(23)7-2)21(15)19(24)25-20(3,4)5/h9,11,15-16H,6-8,10,12-14H2,1-5H3/b11-9+/t15-,16+/m0/s1
InChIKeyZGJWXXSLUAZWGQ-XLMABTLZSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate (CID 134849835) is tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate is CCC(=O)/C=C/CC[C@H]1CC[C@H](CC(=O)CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate?
The InChIKey is ZGJWXXSLUAZWGQ-XLMABTLZSA-N. The full InChI is InChI=1S/C20H33NO4/c1-6-17(22)11-9-8-10-15-12-13-16(14-18(23)7-2)21(15)19(24)25-20(3,4)5/h9,11,15-16H,6-8,10,12-14H2,1-5H3/b11-9+/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134849835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).