tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29NO6 — CID 171963109

IUPACtert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1ccccc1C1OCCO1)C2
InChIInChI=1S/C21H29NO6/c1-20(2,3)28-19(23)22-14-10-21(24,11-15(22)13-25-12-14)17-7-5-4-6-16(17)18-26-8-9-27-18/h4-7,14-15,18,24H,8-13H2,1-3H3
InChIKeyWGPVHGGFPZAOMY-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963109) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963109
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Nametert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1ccccc1C1OCCO1)C2
InChIInChI=1S/C21H29NO6/c1-20(2,3)28-19(23)22-14-10-21(24,11-15(22)13-25-12-14)17-7-5-4-6-16(17)18-26-8-9-27-18/h4-7,14-15,18,24H,8-13H2,1-3H3
InChIKeyWGPVHGGFPZAOMY-UHFFFAOYSA-N
XLogP2.72
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2-ethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958764
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 7-(4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171965076
tert-butyl 7-hydroxy-7-(6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964520
tert-butyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964544
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928
tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955226
tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957960
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
tert-butyl 7-(2,6-diethyl-4-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963879
tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951740
tert-butyl 7-hydroxy-7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963109) is tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(c1ccccc1C1OCCO1)C2.
What is the InChIKey of tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WGPVHGGFPZAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-20(2,3)28-19(23)22-14-10-21(24,11-15(22)13-25-12-14)17-7-5-4-6-16(17)18-26-8-9-27-18/h4-7,14-15,18,24H,8-13H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).