3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C16H22N2O2 — CID 171936432

IUPAC3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESNC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c17-16(15(19)20)9-13-7-4-8-14(10-16)18(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)
InChIKeyULUTWYMEAAEPMU-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 171936432) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID171936432
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESNC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c17-16(15(19)20)9-13-7-4-8-14(10-16)18(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)
InChIKeyULUTWYMEAAEPMU-UHFFFAOYSA-N
XLogP1.99
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-3-[(Z)-prop-1-enyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953205
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(3-amino-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 82665053
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
2-(3-amino-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)ethanol
CID 83913342
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941569
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 171936432) is 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is NC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is ULUTWYMEAAEPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-16(15(19)20)9-13-7-4-8-14(10-16)18(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20).
What are the key properties of 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 171936432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).