[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate

C18H21NO3 — CID 11174060

IUPAC[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)[O-])c1ccccc1.[NH3+][C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C9H11NO.C9H10O2/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-7(9(10)11)8-5-3-2-4-6-8/h1-4,8-9,11H,5,10H2;2-7H,1H3,(H,10,11)/t8-,9+;7-/m00/s1
InChIKeyXRLDUBOUTPSRTM-GIPVAOBUSA-N
MW299.37 g/mol
LogP0.43
Rot. Bonds2

About [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate

[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate (PubChem CID 11174060) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate
PubChem CID11174060
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)[O-])c1ccccc1.[NH3+][C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C9H11NO.C9H10O2/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-7(9(10)11)8-5-3-2-4-6-8/h1-4,8-9,11H,5,10H2;2-7H,1H3,(H,10,11)/t8-,9+;7-/m00/s1
InChIKeyXRLDUBOUTPSRTM-GIPVAOBUSA-N
XLogP0.43
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate with MolForge

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Related Compounds

azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
(2R)-N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2-phenylpropanamide
CID 18646616
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
CID 86609664
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-(3-methylphenyl)propanamide
CID 111696460

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate?
The IUPAC name of [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate (CID 11174060) is [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate?
The canonical SMILES for [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate is C[C@H](C(=O)[O-])c1ccccc1.[NH3+][C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate?
The InChIKey is XRLDUBOUTPSRTM-GIPVAOBUSA-N. The full InChI is InChI=1S/C9H11NO.C9H10O2/c10-9-7-4-2-1-3-6(7)5-8(9)11;1-7(9(10)11)8-5-3-2-4-6-8/h1-4,8-9,11H,5,10H2;2-7H,1H3,(H,10,11)/t8-,9+;7-/m00/s1.
What are the key properties of [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate?
[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate has a molecular weight of 299.37 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]azanium;(2S)-2-phenylpropanoate is sourced from PubChem (CID 11174060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).