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

C19H24ClNO2 — CID 171972514

IUPACtert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(Cl)ccc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H24ClNO2/c1-12-9-14(20)5-8-17(12)13-10-15-6-7-16(11-13)21(15)18(22)23-19(2,3)4/h5,8-10,15-16H,6-7,11H2,1-4H3
InChIKeyHFHAAKBPAIHMPC-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.20
Rot. Bonds1

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

tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171972514) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171972514
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Nametert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1cc(Cl)ccc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H24ClNO2/c1-12-9-14(20)5-8-17(12)13-10-15-6-7-16(11-13)21(15)18(22)23-19(2,3)4/h5,8-10,15-16H,6-7,11H2,1-4H3
InChIKeyHFHAAKBPAIHMPC-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515
tert-butyl 3-(2-cyano-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972261
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 7-(4-cyano-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970698
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171972514) is tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1cc(Cl)ccc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is HFHAAKBPAIHMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-12-9-14(20)5-8-17(12)13-10-15-6-7-16(11-13)21(15)18(22)23-19(2,3)4/h5,8-10,15-16H,6-7,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 333.86 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171972514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).