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

C14H22FNO4 — CID 152738591

IUPACtert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t10-,11-/m1/s1
InChIKeyZZCYRKHDISVKDE-AFPRHGJPSA-N
MW287.33 g/mol
LogP2.45
Rot. Bonds3

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

tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 152738591) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID152738591
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Nametert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t10-,11-/m1/s1
InChIKeyZZCYRKHDISVKDE-AFPRHGJPSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.45
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

(2E)-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}prop-2-enoic acid
CID 22500548
(S,E)-tert-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10732902
tert-butyl (4R)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11312592
(R)-tert-Butyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11822213
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
tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 12072724
Tert-butyl 4-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21576295
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 (4S)-4-[(Z)-4-ethoxy-3-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59915515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate (CID 152738591) is tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZZCYRKHDISVKDE-AFPRHGJPSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 152738591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).