[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium

C16H26NO2+ — CID 7586320

IUPAC[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
SMILESCCC[N+](C)(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C16H26NO2/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15/h7-11,13,16H,6,12H2,1-5H3/q+1/t13-,16+/m0/s1
InChIKeyDEAFFDUUUHQLEP-XJKSGUPXSA-N
MW264.39 g/mol
LogP3.17
Rot. Bonds6

About [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium

[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium (PubChem CID 7586320) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium.

Molecular Properties

Compound Name[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
PubChem CID7586320
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium
SMILESCCC[N+](C)(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C16H26NO2/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15/h7-11,13,16H,6,12H2,1-5H3/q+1/t13-,16+/m0/s1
InChIKeyDEAFFDUUUHQLEP-XJKSGUPXSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1S)-1-phenylpentyl] acetate
CID 12651064
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium?
The IUPAC name of [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium (CID 7586320) is [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium.
What is the SMILES notation for [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium?
The canonical SMILES for [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium is CCC[N+](C)(C)[C@@H](C)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium?
The InChIKey is DEAFFDUUUHQLEP-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H26NO2/c1-6-12-17(4,5)13(2)16(19-14(3)18)15-10-8-7-9-11-15/h7-11,13,16H,6,12H2,1-5H3/q+1/t13-,16+/m0/s1.
What are the key properties of [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium?
[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium has a molecular weight of 264.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]-dimethyl-propylazanium is sourced from PubChem (CID 7586320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).