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

C21H29NO3 — CID 171970515

IUPACtert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cc(C)ccc1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO3/c1-14-9-10-18(19(11-14)24-5)15-12-16-7-6-8-17(13-15)22(16)20(23)25-21(2,3)4/h9-12,16-17H,6-8,13H2,1-5H3
InChIKeyJPTBBVVVLCTGBM-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.95
Rot. Bonds2

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

tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970515) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970515
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Nametert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1cc(C)ccc1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO3/c1-14-9-10-18(19(11-14)24-5)15-12-16-7-6-8-17(13-15)22(16)20(23)25-21(2,3)4/h9-12,16-17H,6-8,13H2,1-5H3
InChIKeyJPTBBVVVLCTGBM-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(2-phenoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967884
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514
tert-butyl 3-(5-cyano-2-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970726
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-(4-cyano-2,6-dimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970515) is tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1cc(C)ccc1C1=CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JPTBBVVVLCTGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-14-9-10-18(19(11-14)24-5)15-12-16-7-6-8-17(13-15)22(16)20(23)25-21(2,3)4/h9-12,16-17H,6-8,13H2,1-5H3.
What are the key properties of tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).