tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C20H26FNO2 — CID 171972107

IUPACtert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(CC2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C20H26FNO2/c1-13-5-6-14(12-18(13)21)9-15-10-16-7-8-17(11-15)22(16)19(23)24-20(2,3)4/h5-6,10,12,16-17H,7-9,11H2,1-4H3
InChIKeyQHOXEHQSFVGUEQ-UHFFFAOYSA-N
MW331.43 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171972107) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171972107
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(CC2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C20H26FNO2/c1-13-5-6-14(12-18(13)21)9-15-10-16-7-8-17(11-15)22(16)19(23)24-20(2,3)4/h5-6,10,12,16-17H,7-9,11H2,1-4H3
InChIKeyQHOXEHQSFVGUEQ-UHFFFAOYSA-N
XLogP4.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970559
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966786
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171972107) is tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(CC2=CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is QHOXEHQSFVGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-13-5-6-14(12-18(13)21)9-15-10-16-7-8-17(11-15)22(16)19(23)24-20(2,3)4/h5-6,10,12,16-17H,7-9,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-fluoro-4-methylphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).