tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate

C15H24FNO4 — CID 170321691

IUPACtert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FNO4/c1-5-20-12(18)6-7-15(16)8-10-17(11-9-15)13(19)21-14(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyJVVHKOBFJLBGDW-VOTSOKGWSA-N
MW301.36 g/mol
LogP2.84
Rot. Bonds3

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

tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 170321691) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate
PubChem CID170321691
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate
SMILESCCOC(=O)/C=C/C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FNO4/c1-5-20-12(18)6-7-15(16)8-10-17(11-9-15)13(19)21-14(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyJVVHKOBFJLBGDW-VOTSOKGWSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.84
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 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 10333298
ethyl (E)-5-methyl-6-oxo-6-[4-(2,2,2-trifluoroacetyl)piperidin-1-yl]hex-2-enoate
CID 176436209
1-Boc-4-(4-Methoxy-4-oxo-2-butenyl)piperidine
CID 10446560
tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
CID 19970151
tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate
CID 172640155
ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
tert-butyl (4Z)-4-(2-ethoxy-1-fluoro-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylate
CID 58804144
Tert-butyl 4-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 58804146
tert-butyl (3Z)-3-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 59650046
tert-butyl (3E)-3-(2-ethoxy-1-fluoro-2-oxoethylidene)piperidine-1-carboxylate
CID 59650056
ethyl (E)-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
CID 60083796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate (CID 170321691) is tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate is CCOC(=O)/C=C/C1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is JVVHKOBFJLBGDW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-5-20-12(18)6-7-15(16)8-10-17(11-9-15)13(19)21-14(2,3)4/h6-7H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170321691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).