tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H23Cl2NO2 — CID 171972132

IUPACtert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(Cl)cc3Cl)CC1CCC2
InChIInChI=1S/C19H23Cl2NO2/c1-19(2,3)24-18(23)22-14-5-4-6-15(22)10-12(9-14)16-8-7-13(20)11-17(16)21/h7-9,11,14-15H,4-6,10H2,1-3H3
InChIKeyLWVQWGGTQUWYDO-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.94
Rot. Bonds1

About tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171972132) has the molecular formula C19H23Cl2NO2 and a molecular weight of 368.30 g/mol. Its IUPAC name is tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171972132
Molecular FormulaC19H23Cl2NO2
Molecular Weight368.30 g/mol
Exact Mass367.11
IUPAC Nametert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(Cl)cc3Cl)CC1CCC2
InChIInChI=1S/C19H23Cl2NO2/c1-19(2,3)24-18(23)22-14-5-4-6-15(22)10-12(9-14)16-8-7-13(20)11-17(16)21/h7-9,11,14-15H,4-6,10H2,1-3H3
InChIKeyLWVQWGGTQUWYDO-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl 3-(2-phenoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967884
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969979
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171972132) is tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccc(Cl)cc3Cl)CC1CCC2.
What is the InChIKey of tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LWVQWGGTQUWYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO2/c1-19(2,3)24-18(23)22-14-5-4-6-15(22)10-12(9-14)16-8-7-13(20)11-17(16)21/h7-9,11,14-15H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171972132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).