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

C22H31NO4 — CID 171968912

IUPACtert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-18-6-5-7-19(23)15-17(14-18)16-8-10-20(11-9-16)26-13-12-25-4/h8-11,14,18-19H,5-7,12-13,15H2,1-4H3
InChIKeyRZPJWFDELIAEEV-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.66
Rot. Bonds5

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

tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968912) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171968912
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-18-6-5-7-19(23)15-17(14-18)16-8-10-20(11-9-16)26-13-12-25-4/h8-11,14,18-19H,5-7,12-13,15H2,1-4H3
InChIKeyRZPJWFDELIAEEV-UHFFFAOYSA-N
XLogP4.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968912) is tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COCCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is RZPJWFDELIAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-18-6-5-7-19(23)15-17(14-18)16-8-10-20(11-9-16)26-13-12-25-4/h8-11,14,18-19H,5-7,12-13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).