tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C18H21ClFNO2 — CID 23157027

IUPACtert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3Cl)CC1CC2
InChIInChI=1S/C18H21ClFNO2/c1-18(2,3)23-17(22)21-13-5-6-14(21)9-11(8-13)15-7-4-12(20)10-16(15)19/h4,7-8,10,13-14H,5-6,9H2,1-3H3
InChIKeyVZPGGEUIVYBKRL-UHFFFAOYSA-N
MW337.82 g/mol
LogP5.03
Rot. Bonds1

About tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 23157027) has the molecular formula C18H21ClFNO2 and a molecular weight of 337.82 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID23157027
Molecular FormulaC18H21ClFNO2
Molecular Weight337.82 g/mol
Exact Mass337.12
IUPAC Nametert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3Cl)CC1CC2
InChIInChI=1S/C18H21ClFNO2/c1-18(2,3)23-17(22)21-13-5-6-14(21)9-11(8-13)15-7-4-12(20)10-16(15)19/h4,7-8,10,13-14H,5-6,9H2,1-3H3
InChIKeyVZPGGEUIVYBKRL-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.82
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 23157027) is tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccc(F)cc3Cl)CC1CC2.
What is the InChIKey of tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is VZPGGEUIVYBKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2/c1-18(2,3)23-17(22)21-13-5-6-14(21)9-11(8-13)15-7-4-12(20)10-16(15)19/h4,7-8,10,13-14H,5-6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 337.82 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 23157027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).