[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate

C20H24BNO5 — CID 100988154

IUPAC[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate
SMILESCC(=O)OB(OC(C)=O)Oc1ccccc1[C@@H](C)N[C@H](C)c1ccccc1
InChIInChI=1S/C20H24BNO5/c1-14(18-10-6-5-7-11-18)22-15(2)19-12-8-9-13-20(19)27-21(25-16(3)23)26-17(4)24/h5-15,22H,1-4H3/t14-,15-/m1/s1
InChIKeyZLZHQEZLTASDAT-HUUCEWRRSA-N
MW369.23 g/mol
LogP3.59
Rot. Bonds8

About [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate

[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate (PubChem CID 100988154) has the molecular formula C20H24BNO5 and a molecular weight of 369.23 g/mol. Its IUPAC name is [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate
PubChem CID100988154
Molecular FormulaC20H24BNO5
Molecular Weight369.23 g/mol
Exact Mass369.17
IUPAC Name[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate
SMILESCC(=O)OB(OC(C)=O)Oc1ccccc1[C@@H](C)N[C@H](C)c1ccccc1
InChIInChI=1S/C20H24BNO5/c1-14(18-10-6-5-7-11-18)22-15(2)19-12-8-9-13-20(19)27-21(25-16(3)23)26-17(4)24/h5-15,22H,1-4H3/t14-,15-/m1/s1
InChIKeyZLZHQEZLTASDAT-HUUCEWRRSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylethanamine
CID 13234523
[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate
CID 100988153
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678
[(2R,3R)-3-hydroxy-3-(2-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]propyl] acetate
CID 10688744
3-methoxy-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
CID 14643101
(1R)-N-[1-(2,4-difluorophenyl)ethyl]-1-phenylethanamine
CID 78956119
methyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81396743
(1R)-N-[1-(2,4-dimethoxyphenyl)ethyl]-1-phenylethanamine
CID 81350448
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
(2S)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7590367
(1S)-N-(1-naphthalen-1-ylethyl)-1-phenylethanamine
CID 78956224
1-phenyl-2-(1-phenylethylamino)propan-1-one;hydrochloride
CID 155432915

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate?
The IUPAC name of [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate (CID 100988154) is [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate.
What is the SMILES notation for [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate?
The canonical SMILES for [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate is CC(=O)OB(OC(C)=O)Oc1ccccc1[C@@H](C)N[C@H](C)c1ccccc1.
What is the InChIKey of [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate?
The InChIKey is ZLZHQEZLTASDAT-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H24BNO5/c1-14(18-10-6-5-7-11-18)22-15(2)19-12-8-9-13-20(19)27-21(25-16(3)23)26-17(4)24/h5-15,22H,1-4H3/t14-,15-/m1/s1.
What are the key properties of [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate?
[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate has a molecular weight of 369.23 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate is sourced from PubChem (CID 100988154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).