(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate

C19H23NO4 — CID 9152669

IUPAC(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
SMILESCOc1cc([C@H]([NH3+])CC(=O)[O-])ccc1OCCCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-23-18-12-15(16(20)13-19(21)22)9-10-17(18)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13,20H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyZILRNSSQGNRVOM-MRXNPFEDSA-N
MW329.40 g/mol
LogP1.13
Rot. Bonds9

About (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate

(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate (PubChem CID 9152669) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate.

Molecular Properties

Compound Name(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
PubChem CID9152669
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
SMILESCOc1cc([C@H]([NH3+])CC(=O)[O-])ccc1OCCCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-23-18-12-15(16(20)13-19(21)22)9-10-17(18)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13,20H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyZILRNSSQGNRVOM-MRXNPFEDSA-N
XLogP1.13
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-4-(2-phenylethoxy)phenyl]propanoate
CID 53370289
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-phenylacetyl)amino]propanoate
CID 3465786
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434

Frequently Asked Questions

What is the IUPAC name of (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate?
The IUPAC name of (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate (CID 9152669) is (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate.
What is the SMILES notation for (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate?
The canonical SMILES for (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate is COc1cc([C@H]([NH3+])CC(=O)[O-])ccc1OCCCc1ccccc1.
What is the InChIKey of (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate?
The InChIKey is ZILRNSSQGNRVOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23NO4/c1-23-18-12-15(16(20)13-19(21)22)9-10-17(18)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13,20H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate?
(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate has a molecular weight of 329.40 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate is sourced from PubChem (CID 9152669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).