(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate

C17H19NO4 — CID 7139532

IUPAC(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
SMILESCOc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-11-3-5-12(6-4-11)10-22-14-8-7-13(9-15(14)21-2)16(18)17(19)20/h3-9,16H,10,18H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyQNPBWHNGOMYLGG-INIZCTEOSA-N
MW301.34 g/mol
LogP0.62
Rot. Bonds6

About (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate

(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate (PubChem CID 7139532) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
PubChem CID7139532
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
SMILESCOc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-11-3-5-12(6-4-11)10-22-14-8-7-13(9-15(14)21-2)16(18)17(19)20/h3-9,16H,10,18H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyQNPBWHNGOMYLGG-INIZCTEOSA-N
XLogP0.62
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139566
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
CID 7139568
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
(1R)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 78931221
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726611
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The IUPAC name of (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate (CID 7139532) is (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate.
What is the SMILES notation for (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The canonical SMILES for (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate is COc1cc([C@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1.
What is the InChIKey of (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The InChIKey is QNPBWHNGOMYLGG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-3-5-12(6-4-11)10-22-14-8-7-13(9-15(14)21-2)16(18)17(19)20/h3-9,16H,10,18H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate has a molecular weight of 301.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 7139532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).