[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium

C12H18NO2+ — CID 7350020

IUPAC[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
SMILESCCC[C@@H]([NH3+])C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/p+1/t11-/m1/s1
InChIKeyWPAVHKMJWQCKLE-LLVKDONJSA-O
MW208.28 g/mol
LogP1.14
Rot. Bonds5

About [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium

[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium (PubChem CID 7350020) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
PubChem CID7350020
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
SMILESCCC[C@@H]([NH3+])C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/p+1/t11-/m1/s1
InChIKeyWPAVHKMJWQCKLE-LLVKDONJSA-O
XLogP1.14
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-azaniumyl-5-oxo-5-phenylmethoxypentanoate
CID 7019727
benzyl 2-formylpentanoate
CID 173416593
benzyl 2-butylhexanoate
CID 175287311
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
[3-(4-hydroxyphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 4052014
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453
benzyl 2-propyldecanoate
CID 175305414
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-phenacylpentanoate
CID 174539289

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The IUPAC name of [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium (CID 7350020) is [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium is CCC[C@@H]([NH3+])C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
The InChIKey is WPAVHKMJWQCKLE-LLVKDONJSA-O. The full InChI is InChI=1S/C12H17NO2/c1-2-6-11(13)12(14)15-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,13H2,1H3/p+1/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium?
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium has a molecular weight of 208.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium is sourced from PubChem (CID 7350020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).