tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate

C13H20FNO3 — CID 59650047

IUPACtert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate
SMILESCC(=O)/C(F)=C1/CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO3/c1-9(16)11(14)10-6-5-7-15(8-10)12(17)18-13(2,3)4/h5-8H2,1-4H3/b11-10+
InChIKeyPJEGGHLTPMKGMQ-ZHACJKMWSA-N
MW257.30 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate

tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate (PubChem CID 59650047) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate
PubChem CID59650047
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Nametert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate
SMILESCC(=O)/C(F)=C1/CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20FNO3/c1-9(16)11(14)10-6-5-7-15(8-10)12(17)18-13(2,3)4/h5-8H2,1-4H3/b11-10+
InChIKeyPJEGGHLTPMKGMQ-ZHACJKMWSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 122243104
CID 122243104
CID 57514464
CID 57514464
CID 57741995
CID 57741995
CID 57741998
CID 57741998
CID 58804072
CID 58804072
CID 58804095
CID 58804095
CID 59650042
CID 59650042
CID 59650046
CID 59650046
CID 59650048
CID 59650048
CID 59650056
CID 59650056
CID 71136903
CID 71136903
CID 72347527
CID 72347527

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate (CID 59650047) is tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate is CC(=O)/C(F)=C1/CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate?
The InChIKey is PJEGGHLTPMKGMQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-9(16)11(14)10-6-5-7-15(8-10)12(17)18-13(2,3)4/h5-8H2,1-4H3/b11-10+.
What are the key properties of tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate?
tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate has a molecular weight of 257.30 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-(1-fluoro-2-oxopropylidene)piperidine-1-carboxylate is sourced from PubChem (CID 59650047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).