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

C18H21NO4 — CID 7139566

IUPAC(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
SMILESCCOc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-3-22-16-10-14(17(19)18(20)21)8-9-15(16)23-11-13-6-4-12(2)5-7-13/h4-10,17H,3,11,19H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyBQAIECLEUVBCHC-QGZVFWFLSA-N
MW315.37 g/mol
LogP1.01
Rot. Bonds7

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

(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate (PubChem CID 7139566) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
PubChem CID7139566
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
SMILESCCOc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-3-22-16-10-14(17(19)18(20)21)8-9-15(16)23-11-13-6-4-12(2)5-7-13/h4-10,17H,3,11,19H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyBQAIECLEUVBCHC-QGZVFWFLSA-N
XLogP1.01
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate with MolForge

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Related Compounds

(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139532
(2S)-2-azaniumyl-2-(4-butoxy-3-ethoxyphenyl)acetate
CID 7139568
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
CID 9152366
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
propyl 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoate
CID 82186309
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
CID 9151455
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The IUPAC name of (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate (CID 7139566) is (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate.
What is the SMILES notation for (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The canonical SMILES for (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate is CCOc1cc([C@@H]([NH3+])C(=O)[O-])ccc1OCc1ccc(C)cc1.
What is the InChIKey of (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
The InChIKey is BQAIECLEUVBCHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-22-16-10-14(17(19)18(20)21)8-9-15(16)23-11-13-6-4-12(2)5-7-13/h4-10,17H,3,11,19H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate?
(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate has a molecular weight of 315.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate is sourced from PubChem (CID 7139566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).