tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H31NO5 — CID 171949361

IUPACtert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccccc1OCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-21(25)23-16-9-10-17(23)14-15(13-16)18(24)11-12-27-20-8-6-5-7-19(20)26-4/h5-8,15-17H,9-14H2,1-4H3
InChIKeyGZBRWURIQHEIQF-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171949361) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171949361
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccccc1OCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-21(25)23-16-9-10-17(23)14-15(13-16)18(24)11-12-27-20-8-6-5-7-19(20)26-4/h5-8,15-17H,9-14H2,1-4H3
InChIKeyGZBRWURIQHEIQF-UHFFFAOYSA-N
XLogP4.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937830
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 3-(5-methylhexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937893
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940855
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171949361) is tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccccc1OCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GZBRWURIQHEIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-22(2,3)28-21(25)23-16-9-10-17(23)14-15(13-16)18(24)11-12-27-20-8-6-5-7-19(20)26-4/h5-8,15-17H,9-14H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171949361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).