[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride

C15H23ClN2O3 — CID 70361695

IUPAC[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
SMILESCOC(=O)C[C@H](C[N+](C)(C)C)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C15H22N2O3.ClH/c1-17(2,3)11-13(10-14(18)20-4)16-15(19)12-8-6-5-7-9-12;/h5-9,13H,10-11H2,1-4H3;1H/t13-;/m1./s1
InChIKeyTWRRNLGQUZKPFR-BTQNPOSSSA-N
MW314.81 g/mol
LogP-1.94
Rot. Bonds6

About [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride

[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 70361695) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
PubChem CID70361695
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
SMILESCOC(=O)C[C@H](C[N+](C)(C)C)NC(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C15H22N2O3.ClH/c1-17(2,3)11-13(10-14(18)20-4)16-15(19)12-8-6-5-7-9-12;/h5-9,13H,10-11H2,1-4H3;1H/t13-;/m1./s1
InChIKeyTWRRNLGQUZKPFR-BTQNPOSSSA-N
XLogP-1.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
methyl 3-benzamidobutanoate
CID 10857046
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
(3R)-3-[[3-(2-phenylethyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 25064258
[3-carboxy-2-[(4-propoxybenzoyl)amino]propyl]-trimethylazanium
CID 68742952
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
[(2S)-3-carboxy-2-[[(1S)-1-phenylethyl]amino]propyl]-trimethylazanium chloride
CID 67829395
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829
methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
CID 25139376

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride (CID 70361695) is [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride is COC(=O)C[C@H](C[N+](C)(C)C)NC(=O)c1ccccc1.[Cl-].
What is the InChIKey of [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride?
The InChIKey is TWRRNLGQUZKPFR-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-17(2,3)11-13(10-14(18)20-4)16-15(19)12-8-6-5-7-9-12;/h5-9,13H,10-11H2,1-4H3;1H/t13-;/m1./s1.
What are the key properties of [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride?
[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 314.81 g/mol, XLogP of -1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 70361695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).