tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H30N2O4 — CID 168996193

IUPACtert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)(CN1CCOCC1)C2
InChIInChI=1S/C17H30N2O4/c1-16(2,3)23-15(20)19-13-4-5-14(19)11-17(21,10-13)12-18-6-8-22-9-7-18/h13-14,21H,4-12H2,1-3H3/t13-,14+,17?
InChIKeyXIRQHLUSHNACJF-VMZNBEPHSA-N
MW326.44 g/mol
LogP1.61
Rot. Bonds2

About tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168996193) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168996193
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)(CN1CCOCC1)C2
InChIInChI=1S/C17H30N2O4/c1-16(2,3)23-15(20)19-13-4-5-14(19)11-17(21,10-13)12-18-6-8-22-9-7-18/h13-14,21H,4-12H2,1-3H3/t13-,14+,17?
InChIKeyXIRQHLUSHNACJF-VMZNBEPHSA-N
XLogP1.61
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(4-morpholinyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 6473704
Tert-butyl 4'-(tert-butyl)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxylate
CID 91812188
Tert-butyl 4'-methyl-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxylate
CID 91812250
Tert-butyl 7-(5-fluoropentyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952266
Tert-butyl 7-(4-fluorobutyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952945
tert-butyl (3S)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 8068858
tert-butyl (3R)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 28590792
(S)-tert-Butyl 4-((1-hydroxycyclohexyl)methyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 59201544
Tert-butyl 4-[(1-hydroxycyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68713639
Tert-butyl 3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68912186
4-[4-Butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]piperidine-1-carboxylic acid
CID 69633663
Ethyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89839641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168996193) is tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(O)(CN1CCOCC1)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XIRQHLUSHNACJF-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-16(2,3)23-15(20)19-13-4-5-14(19)11-17(21,10-13)12-18-6-8-22-9-7-18/h13-14,21H,4-12H2,1-3H3/t13-,14+,17?.
What are the key properties of tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-hydroxy-3-(morpholin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168996193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).