ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate

C17H24N2O3 — CID 171936398

IUPACethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-2-22-16(20)17(18)8-14-11-21-12-15(9-17)19(14)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3
InChIKeyYMGKCJGIICCFJC-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.31
Rot. Bonds4

About ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate

ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 171936398) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID171936398
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCCOC(=O)C1(N)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-2-22-16(20)17(18)8-14-11-21-12-15(9-17)19(14)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3
InChIKeyYMGKCJGIICCFJC-UHFFFAOYSA-N
XLogP1.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-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

9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(3-methylbut-2-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952918
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936432
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3,3-diethoxypropan-1-one
CID 171945307
methyl 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene)acetate
CID 171951560
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964493

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (CID 171936398) is ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is CCOC(=O)C1(N)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is YMGKCJGIICCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-22-16(20)17(18)8-14-11-21-12-15(9-17)19(14)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12,18H2,1H3.
What are the key properties of ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 171936398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).