benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C22H20FNO3 — CID 171969011

IUPACbenzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=Cc1ccc(F)cc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H20FNO3/c23-18-7-6-16(13-25)21(12-18)17-10-19-8-9-20(11-17)24(19)22(26)27-14-15-4-2-1-3-5-15/h1-7,10,12-13,19-20H,8-9,11,14H2
InChIKeyNKUFIOFCRZGSSP-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.60
Rot. Bonds4

About benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969011) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969011
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Namebenzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=Cc1ccc(F)cc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H20FNO3/c23-18-7-6-16(13-25)21(12-18)17-10-19-8-9-20(11-17)24(19)22(26)27-14-15-4-2-1-3-5-15/h1-7,10,12-13,19-20H,8-9,11,14H2
InChIKeyNKUFIOFCRZGSSP-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969395
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967404
benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970922
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969011) is benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=Cc1ccc(F)cc1C1=CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is NKUFIOFCRZGSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-18-7-6-16(13-25)21(12-18)17-10-19-8-9-20(11-17)24(19)22(26)27-14-15-4-2-1-3-5-15/h1-7,10,12-13,19-20H,8-9,11,14H2.
What are the key properties of benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).