tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate

C20H30FNO3 — CID 176653741

IUPACtert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
SMILESC=C(C)C1CC(=O)C(C)=C(C2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H30FNO3/c1-13(2)15-11-16(14(3)17(23)12-15)20(21)7-9-22(10-8-20)18(24)25-19(4,5)6/h15H,1,7-12H2,2-6H3
InChIKeyFNXMPTZAGZWXDF-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate (PubChem CID 176653741) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
PubChem CID176653741
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate
SMILESC=C(C)C1CC(=O)C(C)=C(C2(F)CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H30FNO3/c1-13(2)15-11-16(14(3)17(23)12-15)20(21)7-9-22(10-8-20)18(24)25-19(4,5)6/h15H,1,7-12H2,2-6H3
InChIKeyFNXMPTZAGZWXDF-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate (CID 176653741) is tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate is C=C(C)C1CC(=O)C(C)=C(C2(F)CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate?
The InChIKey is FNXMPTZAGZWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-13(2)15-11-16(14(3)17(23)12-15)20(21)7-9-22(10-8-20)18(24)25-19(4,5)6/h15H,1,7-12H2,2-6H3.
What are the key properties of tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176653741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).