tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H28N2O3 — CID 171970682

IUPACtert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCN(C)c1ccccc1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(23)22-15-10-14(11-16(22)13-24-12-15)17-8-6-7-9-18(17)21(4)5/h6-10,15-16H,11-13H2,1-5H3
InChIKeyYVLQAEYGGDCDLH-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970682) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970682
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCN(C)c1ccccc1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(23)22-15-10-14(11-16(22)13-24-12-15)17-8-6-7-9-18(17)21(4)5/h6-10,15-16H,11-13H2,1-5H3
InChIKeyYVLQAEYGGDCDLH-UHFFFAOYSA-N
XLogP3.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970341
tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969880
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970682) is tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CN(C)c1ccccc1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is YVLQAEYGGDCDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,3)25-19(23)22-15-10-14(11-16(22)13-24-12-15)17-8-6-7-9-18(17)21(4)5/h6-10,15-16H,11-13H2,1-5H3.
What are the key properties of tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).