tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate

C18H24FNO4 — CID 118294781

IUPACtert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O
InChIInChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-9-7-18(19,8-10-20)14-6-5-13(12-21)15(11-14)23-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYQQAFGWNJHQTOX-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 118294781) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate
PubChem CID118294781
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Nametert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O
InChIInChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-9-7-18(19,8-10-20)14-6-5-13(12-21)15(11-14)23-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYQQAFGWNJHQTOX-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate (CID 118294781) is tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate is COc1cc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O.
What is the InChIKey of tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is YQQAFGWNJHQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-17(2,3)24-16(22)20-9-7-18(19,8-10-20)14-6-5-13(12-21)15(11-14)23-4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(4-formyl-3-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 118294781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).