tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H33NO4 — CID 171964963

IUPACtert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(C1CCCCCC1)C2
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-15-10-19(22,11-16(20)13-23-12-15)14-8-6-4-5-7-9-14/h14-16,22H,4-13H2,1-3H3
InChIKeyYEKRJXHHZWHMDI-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964963) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171964963
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(C1CCCCCC1)C2
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-15-10-19(22,11-16(20)13-23-12-15)14-8-6-4-5-7-9-14/h14-16,22H,4-13H2,1-3H3
InChIKeyYEKRJXHHZWHMDI-UHFFFAOYSA-N
XLogP3.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 6-hydroxy-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206312
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-(oxan-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964914
tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938788
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-hydroxy-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952485
tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952439
tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936489
tert-butyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952870
tert-butyl 7-(2,6-diethyl-4-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963879
tert-butyl 7-hydroxy-7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964963) is tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(C1CCCCCC1)C2.
What is the InChIKey of tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YEKRJXHHZWHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-18(2,3)24-17(21)20-15-10-19(22,11-16(20)13-23-12-15)14-8-6-4-5-7-9-14/h14-16,22H,4-13H2,1-3H3.
What are the key properties of tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).