tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H33NO5 — CID 175724920

IUPACtert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC(C)(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H33NO5/c1-22(2,3)29-21(26)24-17-11-12-18(24)14-19(13-17)28-20(25)23(4,15-27-5)16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19?,23?
InChIKeyJJHHJIUMXCTIBS-VCALTZMKSA-N
MW403.52 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175724920) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175724920
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCC(C)(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H33NO5/c1-22(2,3)29-21(26)24-17-11-12-18(24)14-19(13-17)28-20(25)23(4,15-27-5)16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19?,23?
InChIKeyJJHHJIUMXCTIBS-VCALTZMKSA-N
XLogP4.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
(1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69231160
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 66712606
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175724920) is tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COCC(C)(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JJHHJIUMXCTIBS-VCALTZMKSA-N. The full InChI is InChI=1S/C23H33NO5/c1-22(2,3)29-21(26)24-17-11-12-18(24)14-19(13-17)28-20(25)23(4,15-27-5)16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19?,23?.
What are the key properties of tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175724920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).