tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C19H23F2NO3 — CID 171970482

IUPACtert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3cccc(F)c3F)CC1COC2
InChIInChI=1S/C19H23F2NO3/c1-19(2,3)25-18(23)22-14-8-12(9-15(22)11-24-10-14)7-13-5-4-6-16(20)17(13)21/h4-6,8,14-15H,7,9-11H2,1-3H3
InChIKeySTKBBCYFNCTARL-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970482) has the molecular formula C19H23F2NO3 and a molecular weight of 351.39 g/mol. Its IUPAC name is tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970482
Molecular FormulaC19H23F2NO3
Molecular Weight351.39 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(Cc3cccc(F)c3F)CC1COC2
InChIInChI=1S/C19H23F2NO3/c1-19(2,3)25-18(23)22-14-8-12(9-15(22)11-24-10-14)7-13-5-4-6-16(20)17(13)21/h4-6,8,14-15H,7,9-11H2,1-3H3
InChIKeySTKBBCYFNCTARL-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.84
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 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970482) is tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Cc3cccc(F)c3F)CC1COC2.
What is the InChIKey of tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is STKBBCYFNCTARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO3/c1-19(2,3)25-18(23)22-14-8-12(9-15(22)11-24-10-14)7-13-5-4-6-16(20)17(13)21/h4-6,8,14-15H,7,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).