tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate

C20H34FNO3 — CID 123757991

IUPACtert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(CCCC=CC=C(C)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34FNO3/c1-17(21)11-8-6-7-9-12-20(16-24-5)13-10-14-22(15-20)18(23)25-19(2,3)4/h6,8,11H,7,9-10,12-16H2,1-5H3
InChIKeyQCCHCFNTHLFDGB-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.25
Rot. Bonds7

About tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate

tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 123757991) has the molecular formula C20H34FNO3 and a molecular weight of 355.49 g/mol. Its IUPAC name is tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate
PubChem CID123757991
Molecular FormulaC20H34FNO3
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Nametert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(CCCC=CC=C(C)F)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34FNO3/c1-17(21)11-8-6-7-9-12-20(16-24-5)13-10-14-22(15-20)18(23)25-19(2,3)4/h6,8,11H,7,9-10,12-16H2,1-5H3
InChIKeyQCCHCFNTHLFDGB-UHFFFAOYSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(methoxymethyl)-4-[(4Z)-2-methylidenehepta-4,6-dienyl]piperidine-1-carboxylate;ethane
CID 141944036
tert-butyl 4-[(2Z,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
CID 141990962
tert-butyl 4-(methoxymethyl)-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidine-1-carboxylate;ethane
CID 141991112
tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate;ethane
CID 143873865
tert-butyl 3-[(4E)-hepta-4,6-dienyl]-2-hydroxypiperidine-1-carboxylate
CID 10661564
tert-butyl 2-[(1Z,3E)-undeca-1,3-dienoxy]piperidine-1-carboxylate
CID 102193329
tert-butyl 4-(methoxymethyl)-4-[(4Z)-2-methylidenehepta-4,6-dienyl]piperidine-1-carboxylate
CID 141944037
tert-butyl 4-[(2Z,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 141990963
tert-butyl 4-(methoxymethyl)-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidine-1-carboxylate
CID 141991113
tert-butyl 4-(3-methoxypropyl)-4-[(3E)-penta-1,3-dien-3-yl]piperidine-1-carboxylate
CID 143873866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate (CID 123757991) is tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate is COCC1(CCCC=CC=C(C)F)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is QCCHCFNTHLFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO3/c1-17(21)11-8-6-7-9-12-20(16-24-5)13-10-14-22(15-20)18(23)25-19(2,3)4/h6,8,11H,7,9-10,12-16H2,1-5H3.
What are the key properties of tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate?
tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 355.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-fluoroocta-4,6-dienyl)-3-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 123757991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).