tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate

C19H29F2NO3 — CID 142816360

IUPACtert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESC/C=C\CC=C/C(=C/F)OCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2NO3/c1-5-6-7-8-9-16(14-20)24-15-19(21)10-12-22(13-11-19)17(23)25-18(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3/b6-5-,9-8?,16-14-
InChIKeyMVSDSXMRYRVPKE-TVZHDSILSA-N
MW357.44 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 142816360) has the molecular formula C19H29F2NO3 and a molecular weight of 357.44 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID142816360
Molecular FormulaC19H29F2NO3
Molecular Weight357.44 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESC/C=C\CC=C/C(=C/F)OCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2NO3/c1-5-6-7-8-9-16(14-20)24-15-19(21)10-12-22(13-11-19)17(23)25-18(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3/b6-5-,9-8?,16-14-
InChIKeyMVSDSXMRYRVPKE-TVZHDSILSA-N
XLogP5.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 138516490
[(2E)-2-ethenylpenta-2,4-dienyl] 4-methoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 144240973
Tert-butyl 4-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxymethyl]piperidine-1-carboxylate
CID 163419715
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3Z,5E,7E,8Z)-5,7-di(ethylidene)-6-methoxyundeca-1,3,8,10-tetraen-6-yl]piperidine-1-carboxylate
CID 170151291
tert-butyl (5R,6S)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451170
tert-butyl (5R,6R)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451173
tert-butyl (5S,6R)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451174
tert-butyl (5S,6S)-5-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 125451175
tert-Butyl 1-fluoro-7-oxa-3-azaspiro[5.6]dodec-9-ene-3-carboxylate
CID 137702808
tert-butyl 4-ethoxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carboxylate
CID 149787934
tert-butyl 4-[(E)-3-butoxyprop-1-enyl]piperidine-1-carboxylate
CID 67962324
Tert-butyl 4-[2-(5-methylcyclohepta-1,3,6-trien-1-yl)oxyethyl]piperidine-1-carboxylate
CID 70323026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate (CID 142816360) is tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate is C/C=C\CC=C/C(=C/F)OCC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MVSDSXMRYRVPKE-TVZHDSILSA-N. The full InChI is InChI=1S/C19H29F2NO3/c1-5-6-7-8-9-16(14-20)24-15-19(21)10-12-22(13-11-19)17(23)25-18(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3/b6-5-,9-8?,16-14-.
What are the key properties of tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 5.08, 6 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-[[(1Z,6Z)-1-fluoroocta-1,3,6-trien-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142816360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).