(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

C16H22N2O2 — CID 98110083

IUPAC(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESNC1(C(=O)O)[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H22N2O2/c17-16(15(19)20)13-7-4-8-14(16)11-18(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyYZAFFILLFUZDRI-KBPBESRZSA-N
MW274.36 g/mol
LogP1.70
Rot. Bonds3

About (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 98110083) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID98110083
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESNC1(C(=O)O)[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H22N2O2/c17-16(15(19)20)13-7-4-8-14(16)11-18(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyYZAFFILLFUZDRI-KBPBESRZSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
9-aminobicyclo[3.3.1]nonane-9-carboxylic acid
CID 4866632
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 136581394
1-[(3R)-1-benzylpyrrolidin-3-yl]cyclopropan-1-amine
CID 11171961
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936432
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 98110083) is (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is NC1(C(=O)O)[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is YZAFFILLFUZDRI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-16(15(19)20)13-7-4-8-14(16)11-18(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 98110083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).