1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate

C22H29NO5 — CID 10452806

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C(=C/CCCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-5-27-20(25)18-15-17(14-10-9-13-16-11-7-6-8-12-16)19(24)23(18)21(26)28-22(2,3)4/h6-8,11-12,14,18H,5,9-10,13,15H2,1-4H3/b17-14-/t18-/m0/s1
InChIKeyJGOFPZFWJFRZQF-DNKLCNGGSA-N
MW387.48 g/mol
LogP4.03
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 10452806) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID10452806
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C(=C/CCCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO5/c1-5-27-20(25)18-15-17(14-10-9-13-16-11-7-6-8-12-16)19(24)23(18)21(26)28-22(2,3)4/h6-8,11-12,14,18H,5,9-10,13,15H2,1-4H3/b17-14-/t18-/m0/s1
InChIKeyJGOFPZFWJFRZQF-DNKLCNGGSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
CID 161271399
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
tert-butyl 3-phenylpropyl carbonate
CID 24789021
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate (CID 10452806) is 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C/C(=C/CCCc2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is JGOFPZFWJFRZQF-DNKLCNGGSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-27-20(25)18-15-17(14-10-9-13-16-11-7-6-8-12-16)19(24)23(18)21(26)28-22(2,3)4/h6-8,11-12,14,18H,5,9-10,13,15H2,1-4H3/b17-14-/t18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10452806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).