3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid

C22H28N2O3 — CID 163621098

IUPAC3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid
SMILESNC1C2CCC1CN(Cc1ccccc1)C2.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20N2.C8H8O3/c15-14-12-6-7-13(14)10-16(9-12)8-11-4-2-1-3-5-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-5,12-14H,6-10,15H2;1-5,7,9H,(H,10,11)/t;7-/m.0/s1
InChIKeyHODXEBGHQGFBSY-ZLTKDMPESA-N
MW368.48 g/mol
LogP2.66
Rot. Bonds4

About 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid

3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid (PubChem CID 163621098) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid
PubChem CID163621098
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid
SMILESNC1C2CCC1CN(Cc1ccccc1)C2.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20N2.C8H8O3/c15-14-12-6-7-13(14)10-16(9-12)8-11-4-2-1-3-5-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-5,12-14H,6-10,15H2;1-5,7,9H,(H,10,11)/t;7-/m.0/s1
InChIKeyHODXEBGHQGFBSY-ZLTKDMPESA-N
XLogP2.66
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
7-benzyl-3,3-dioxo-3λ6-thia-7-azabicyclo[3.3.1]nonan-9-amine
CID 122235336
(4S)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 71742370
(3aR,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011511
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid?
The IUPAC name of 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid (CID 163621098) is 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid is NC1C2CCC1CN(Cc1ccccc1)C2.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid?
The InChIKey is HODXEBGHQGFBSY-ZLTKDMPESA-N. The full InChI is InChI=1S/C14H20N2.C8H8O3/c15-14-12-6-7-13(14)10-16(9-12)8-11-4-2-1-3-5-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-5,12-14H,6-10,15H2;1-5,7,9H,(H,10,11)/t;7-/m.0/s1.
What are the key properties of 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid?
3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid has a molecular weight of 368.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.2.1]octan-8-amine;(2S)-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 163621098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).