tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C19H24FNO4 — CID 171970613

IUPACtert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(CO)ccc3F)CC1COC2
InChIInChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-14-7-13(8-15(21)11-24-10-14)16-6-12(9-22)4-5-17(16)20/h4-7,14-15,22H,8-11H2,1-3H3
InChIKeyZBJFPXGJCNTBBE-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970613) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970613
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Nametert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cc(CO)ccc3F)CC1COC2
InChIInChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-14-7-13(8-15(21)11-24-10-14)16-6-12(9-22)4-5-17(16)20/h4-7,14-15,22H,8-11H2,1-3H3
InChIKeyZBJFPXGJCNTBBE-UHFFFAOYSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
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-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
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-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
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-(difluoromethoxy)-4-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968898
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-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970613) is tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cc(CO)ccc3F)CC1COC2.
What is the InChIKey of tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is ZBJFPXGJCNTBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-19(2,3)25-18(23)21-14-7-13(8-15(21)11-24-10-14)16-6-12(9-22)4-5-17(16)20/h4-7,14-15,22H,8-11H2,1-3H3.
What are the key properties of tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 349.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-fluoro-5-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).