tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H31NO5 — CID 171964914

IUPACtert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CC1CCOCC1)C2
InChIInChI=1S/C18H31NO5/c1-17(2,3)24-16(20)19-14-9-18(21,10-15(19)12-23-11-14)8-13-4-6-22-7-5-13/h13-15,21H,4-12H2,1-3H3
InChIKeyNQPRLRSGPDMJEL-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964914) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171964914
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(CC1CCOCC1)C2
InChIInChI=1S/C18H31NO5/c1-17(2,3)24-16(20)19-14-9-18(21,10-15(19)12-23-11-14)8-13-4-6-22-7-5-13/h13-15,21H,4-12H2,1-3H3
InChIKeyNQPRLRSGPDMJEL-UHFFFAOYSA-N
XLogP2.33
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952439
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-but-3-enyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952651
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-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964963
tert-butyl 6-hydroxy-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206312
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-[(2,3-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962118
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964914) is tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(CC1CCOCC1)C2.
What is the InChIKey of tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NQPRLRSGPDMJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-17(2,3)24-16(20)19-14-9-18(21,10-15(19)12-23-11-14)8-13-4-6-22-7-5-13/h13-15,21H,4-12H2,1-3H3.
What are the key properties of tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-hydroxy-7-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 2.33, 2 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-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).