tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate

C14H23NO4 — CID 155892500

IUPACtert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C=C1CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-18-12(16)9-11-8-7-10(2)15(11)13(17)19-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyNOUKNUCQUBSQAX-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate (PubChem CID 155892500) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
PubChem CID155892500
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C=C1CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-18-12(16)9-11-8-7-10(2)15(11)13(17)19-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyNOUKNUCQUBSQAX-UHFFFAOYSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.85
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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Related Compounds

tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 134970492
ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate
CID 10638272
ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate
CID 167508984
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
tert-butyl (2E)-4-ethyl-2-ethylidene-6-methylpiperidine-1-carboxylate
CID 145139835
2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
CID 10566836
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
ethyl 2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutylidene]acetate
CID 121208184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate (CID 155892500) is tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate is CCOC(=O)C=C1CCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is NOUKNUCQUBSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-18-12(16)9-11-8-7-10(2)15(11)13(17)19-14(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155892500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).