tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C15H27NO5 — CID 171952439

IUPACtert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-13(17)16-11-7-15(18,5-6-19-4)8-12(16)10-20-9-11/h11-12,18H,5-10H2,1-4H3
InChIKeyIVJRYKNEFYKWLL-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952439) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952439
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-14(2,3)21-13(17)16-11-7-15(18,5-6-19-4)8-12(16)10-20-9-11/h11-12,18H,5-10H2,1-4H3
InChIKeyIVJRYKNEFYKWLL-UHFFFAOYSA-N
XLogP1.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952651
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
tert-butyl 7-hydroxy-7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964348
tert-butyl 7-hydroxy-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952485
tert-butyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952870
tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964914
tert-butyl 7-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936489
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
tert-butyl 6-hydroxy-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206312
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964963
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952439) is tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCCC1(O)CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IVJRYKNEFYKWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-14(2,3)21-13(17)16-11-7-15(18,5-6-19-4)8-12(16)10-20-9-11/h11-12,18H,5-10H2,1-4H3.
What are the key properties of tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 301.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).