[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium

C12H18NO4+ — CID 7131802

IUPAC[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
SMILESCOC(=O)C[C@H]([NH3+])c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9H,7,13H2,1-3H3/p+1/t9-/m0/s1
InChIKeyDPDHEFCLHFWWJB-VIFPVBQESA-O
MW240.28 g/mol
LogP0.55
Rot. Bonds5

About [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium

[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium (PubChem CID 7131802) has the molecular formula C12H18NO4+ and a molecular weight of 240.28 g/mol. Its IUPAC name is [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
PubChem CID7131802
Molecular FormulaC12H18NO4+
Molecular Weight240.28 g/mol
Exact Mass240.12
IUPAC Name[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
SMILESCOC(=O)C[C@H]([NH3+])c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H17NO4/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9H,7,13H2,1-3H3/p+1/t9-/m0/s1
InChIKeyDPDHEFCLHFWWJB-VIFPVBQESA-O
XLogP0.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium
CID 23378141
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium?
The IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium (CID 7131802) is [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium is COC(=O)C[C@H]([NH3+])c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium?
The InChIKey is DPDHEFCLHFWWJB-VIFPVBQESA-O. The full InChI is InChI=1S/C12H17NO4/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9H,7,13H2,1-3H3/p+1/t9-/m0/s1.
What are the key properties of [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium?
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium has a molecular weight of 240.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium is sourced from PubChem (CID 7131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).