tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C19H22F3NO4 — CID 171968898

IUPACtert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1COC2
InChIInChI=1S/C19H22F3NO4/c1-19(2,3)27-18(24)23-13-6-11(7-14(23)10-25-9-13)15-5-4-12(20)8-16(15)26-17(21)22/h4-6,8,13-14,17H,7,9-10H2,1-3H3
InChIKeyVHIAEPQNXNRFJE-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968898) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968898
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Nametert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1COC2
InChIInChI=1S/C19H22F3NO4/c1-19(2,3)27-18(24)23-13-6-11(7-14(23)10-25-9-13)15-5-4-12(20)8-16(15)26-17(21)22/h4-6,8,13-14,17H,7,9-10H2,1-3H3
InChIKeyVHIAEPQNXNRFJE-UHFFFAOYSA-N
XLogP4.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-(2-fluoro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970614
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970613
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
tert-butyl 7-(4-cyano-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970698
tert-butyl 7-(3-fluoro-6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972224
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968898) is tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3OC(F)F)CC1COC2.
What is the InChIKey of tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VHIAEPQNXNRFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-19(2,3)27-18(24)23-13-6-11(7-14(23)10-25-9-13)15-5-4-12(20)8-16(15)26-17(21)22/h4-6,8,13-14,17H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).