tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate

C20H35NO4 — CID 135625488

IUPACtert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate
SMILESCCCCC[C@@H](CC(=O)OC(C)(C)C)N1CCC/C1=C\C(=O)OCC
InChIInChI=1S/C20H35NO4/c1-6-8-9-11-16(15-19(23)25-20(3,4)5)21-13-10-12-17(21)14-18(22)24-7-2/h14,16H,6-13,15H2,1-5H3/b17-14+/t16-/m0/s1
InChIKeyFZOKLFFFYOMIBF-WUVIJCSQSA-N
MW353.50 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate

tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate (PubChem CID 135625488) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate
PubChem CID135625488
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nametert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate
SMILESCCCCC[C@@H](CC(=O)OC(C)(C)C)N1CCC/C1=C\C(=O)OCC
InChIInChI=1S/C20H35NO4/c1-6-8-9-11-16(15-19(23)25-20(3,4)5)21-13-10-12-17(21)14-18(22)24-7-2/h14,16H,6-13,15H2,1-5H3/b17-14+/t16-/m0/s1
InChIKeyFZOKLFFFYOMIBF-WUVIJCSQSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.21
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

methyl (3R)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-4-methylpentanoate
CID 11289077
ethyl 2-[(2E)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-1-yl]acetate
CID 10890911
tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl 3-methyloctanoate
CID 118562795
1-decan-3-ylpyrrolidin-2-one
CID 175032444
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
tert-butyl 3,5-dimethyldodecanoate
CID 118536069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate?
The IUPAC name of tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate (CID 135625488) is tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate is CCCCC[C@@H](CC(=O)OC(C)(C)C)N1CCC/C1=C\C(=O)OCC.
What is the InChIKey of tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate?
The InChIKey is FZOKLFFFYOMIBF-WUVIJCSQSA-N. The full InChI is InChI=1S/C20H35NO4/c1-6-8-9-11-16(15-19(23)25-20(3,4)5)21-13-10-12-17(21)14-18(22)24-7-2/h14,16H,6-13,15H2,1-5H3/b17-14+/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate?
tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate has a molecular weight of 353.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]octanoate is sourced from PubChem (CID 135625488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).