tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate

C16H26FNO4 — CID 176578845

IUPACtert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C(C)=C(\F)CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26FNO4/c1-11(14(19)21-5)13(17)9-12-7-6-8-18(10-12)15(20)22-16(2,3)4/h12H,6-10H2,1-5H3/b13-11-
InChIKeyBFZXUNPLSBHSJL-QBFSEMIESA-N
MW315.38 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate

tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate (PubChem CID 176578845) has the molecular formula C16H26FNO4 and a molecular weight of 315.38 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate
PubChem CID176578845
Molecular FormulaC16H26FNO4
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate
SMILESCOC(=O)/C(C)=C(\F)CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26FNO4/c1-11(14(19)21-5)13(17)9-12-7-6-8-18(10-12)15(20)22-16(2,3)4/h12H,6-10H2,1-5H3/b13-11-
InChIKeyBFZXUNPLSBHSJL-QBFSEMIESA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate (CID 176578845) is tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate is COC(=O)/C(C)=C(\F)CC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate?
The InChIKey is BFZXUNPLSBHSJL-QBFSEMIESA-N. The full InChI is InChI=1S/C16H26FNO4/c1-11(14(19)21-5)13(17)9-12-7-6-8-18(10-12)15(20)22-16(2,3)4/h12H,6-10H2,1-5H3/b13-11-.
What are the key properties of tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate?
tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 176578845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).