tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate

C17H27NO5 — CID 177231539

IUPACtert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/C(=O)CCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-15(20)11-10-14(19)9-8-13-7-6-12-18(13)16(21)23-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3/b11-10+
InChIKeyWCUQAHWCFFSRCP-ZHACJKMWSA-N
MW325.41 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate (PubChem CID 177231539) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
PubChem CID177231539
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/C(=O)CCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-5-22-15(20)11-10-14(19)9-8-13-7-6-12-18(13)16(21)23-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3/b11-10+
InChIKeyWCUQAHWCFFSRCP-ZHACJKMWSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
tert-butyl 2-[2-[formyl(methyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 123504782
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate (CID 177231539) is tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate is CCOC(=O)/C=C/C(=O)CCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate?
The InChIKey is WCUQAHWCFFSRCP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-22-15(20)11-10-14(19)9-8-13-7-6-12-18(13)16(21)23-17(2,3)4/h10-11,13H,5-9,12H2,1-4H3/b11-10+.
What are the key properties of tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177231539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).