tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate

C14H21F2NO4 — CID 121483141

IUPACtert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b7-6+
InChIKeyWXBYCQRGJSUFAN-VOTSOKGWSA-N
MW305.32 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 121483141) has the molecular formula C14H21F2NO4 and a molecular weight of 305.32 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID121483141
Molecular FormulaC14H21F2NO4
Molecular Weight305.32 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b7-6+
InChIKeyWXBYCQRGJSUFAN-VOTSOKGWSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.75
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)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11961917
tert-Butyl (R)-2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 90064490
Tert-butyl (R,E)-2-(3-ethoxy-3-oxoprop-1-EN-1-YL)pyrrolidine-1-carboxylate
CID 101115106
prop-2-enyl (2S)-4-fluoro-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
CID 57313502
tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606439
tert-butyl 4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033064
Methyl (E)-6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)-2-hexenoate
CID 67404444
Methyl 6-((2S,4S)-1-(tert-butoxycarbonyl)-4-fluoro-2-pyrrolidinylmethoxy)hexenoate
CID 67405408
prop-2-enyl (2S)-4-fluoro-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67792755
Tert-butyl 4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 76836301
tert-butyl (4S)-4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91013811
(E)-3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 117939326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 121483141) is tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)/C=C/C1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is WXBYCQRGJSUFAN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21F2NO4/c1-5-20-11(18)7-6-10-8-14(15,16)9-17(10)12(19)21-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 121483141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).