tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

C19H24FNO2 — CID 59826713

IUPACtert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cccc(F)c3)CC(C2)C1
InChIInChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-11-13-7-14(12-21)9-16(8-13)15-5-4-6-17(20)10-15/h4-6,8,10,13-14H,7,9,11-12H2,1-3H3
InChIKeyGQIWOTLAVHJFHP-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 59826713) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID59826713
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Nametert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(c3cccc(F)c3)CC(C2)C1
InChIInChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-11-13-7-14(12-21)9-16(8-13)15-5-4-6-17(20)10-15/h4-6,8,10,13-14H,7,9,11-12H2,1-3H3
InChIKeyGQIWOTLAVHJFHP-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 86623932
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl (1R,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 124636718
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl (3S,4S,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate
CID 135315512
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[3-(4-fluorophenyl)phenyl]-5-hydroxypiperidine-1,3-dicarboxylate
CID 143288822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate (CID 59826713) is tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is CC(C)(C)OC(=O)N1CC2C=C(c3cccc(F)c3)CC(C2)C1.
What is the InChIKey of tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is GQIWOTLAVHJFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-19(2,3)23-18(22)21-11-13-7-14(12-21)9-16(8-13)15-5-4-6-17(20)10-15/h4-6,8,10,13-14H,7,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-fluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 59826713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).