benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate

C24H22F3NO4 — CID 165124975

IUPACbenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
SMILESN[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22F3NO4/c25-24(26,27)32-21-13-7-12-20(30-16-19(28)14-17-8-3-1-4-9-17)22(21)23(29)31-15-18-10-5-2-6-11-18/h1-13,19H,14-16,28H2/t19-/m1/s1
InChIKeyOHURVGHXBUOXJE-LJQANCHMSA-N
MW445.44 g/mol
LogP4.89
Rot. Bonds9

About benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate

benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate (PubChem CID 165124975) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
PubChem CID165124975
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Namebenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
SMILESN[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22F3NO4/c25-24(26,27)32-21-13-7-12-20(30-16-19(28)14-17-8-3-1-4-9-17)22(21)23(29)31-15-18-10-5-2-6-11-18/h1-13,19H,14-16,28H2/t19-/m1/s1
InChIKeyOHURVGHXBUOXJE-LJQANCHMSA-N
XLogP4.89
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
CID 175481419
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
benzyl 3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propanoate
CID 175330261
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
(2S)-2-amino-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 150225443
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085085

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate?
The IUPAC name of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate (CID 165124975) is benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate.
What is the SMILES notation for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate?
The canonical SMILES for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate is N[C@@H](COc1cccc(OC(F)(F)F)c1C(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate?
The InChIKey is OHURVGHXBUOXJE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22F3NO4/c25-24(26,27)32-21-13-7-12-20(30-16-19(28)14-17-8-3-1-4-9-17)22(21)23(29)31-15-18-10-5-2-6-11-18/h1-13,19H,14-16,28H2/t19-/m1/s1.
What are the key properties of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate?
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate has a molecular weight of 445.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate is sourced from PubChem (CID 165124975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).