[(1S,2R)-2-amino-1-phenylpropyl] benzoate

C16H17NO2 — CID 99718446

IUPAC[(1S,2R)-2-amino-1-phenylpropyl] benzoate
SMILESC[C@@H](N)[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(17)15(13-8-4-2-5-9-13)19-16(18)14-10-6-3-7-11-14/h2-12,15H,17H2,1H3/t12-,15-/m1/s1
InChIKeyATNVSPSPUIUUPC-IUODEOHRSA-N
MW255.32 g/mol
LogP2.93
Rot. Bonds4

About [(1S,2R)-2-amino-1-phenylpropyl] benzoate

[(1S,2R)-2-amino-1-phenylpropyl] benzoate (PubChem CID 99718446) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is [(1S,2R)-2-amino-1-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(1S,2R)-2-amino-1-phenylpropyl] benzoate
PubChem CID99718446
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name[(1S,2R)-2-amino-1-phenylpropyl] benzoate
SMILESC[C@@H](N)[C@@H](OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-12(17)15(13-8-4-2-5-9-13)19-16(18)14-10-6-3-7-11-14/h2-12,15H,17H2,1H3/t12-,15-/m1/s1
InChIKeyATNVSPSPUIUUPC-IUODEOHRSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
1-phenylethyl benzoate
CID 174857426
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-phenylpropyl] benzoate
CID 10981904
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488
[(1S)-2-amino-1-phenylpropyl] formate
CID 118541108
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
[hydroxy(phenyl)methyl] benzoate
CID 22715526

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-amino-1-phenylpropyl] benzoate?
The IUPAC name of [(1S,2R)-2-amino-1-phenylpropyl] benzoate (CID 99718446) is [(1S,2R)-2-amino-1-phenylpropyl] benzoate.
What is the SMILES notation for [(1S,2R)-2-amino-1-phenylpropyl] benzoate?
The canonical SMILES for [(1S,2R)-2-amino-1-phenylpropyl] benzoate is C[C@@H](N)[C@@H](OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-amino-1-phenylpropyl] benzoate?
The InChIKey is ATNVSPSPUIUUPC-IUODEOHRSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12(17)15(13-8-4-2-5-9-13)19-16(18)14-10-6-3-7-11-14/h2-12,15H,17H2,1H3/t12-,15-/m1/s1.
What are the key properties of [(1S,2R)-2-amino-1-phenylpropyl] benzoate?
[(1S,2R)-2-amino-1-phenylpropyl] benzoate has a molecular weight of 255.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-amino-1-phenylpropyl] benzoate is sourced from PubChem (CID 99718446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).