dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate

C15H18O7 — CID 100930042

IUPACdimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate
SMILESCOC(=O)C[C@@H](OC(=O)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H18O7/c1-19-11-6-4-10(5-7-11)8-14(17)22-12(15(18)21-3)9-13(16)20-2/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyDEBWGYVWKZALQG-GFCCVEGCSA-N
MW310.30 g/mol
LogP0.89
Rot. Bonds7

About dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate

dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate (PubChem CID 100930042) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate
PubChem CID100930042
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namedimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate
SMILESCOC(=O)C[C@@H](OC(=O)Cc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H18O7/c1-19-11-6-4-10(5-7-11)8-14(17)22-12(15(18)21-3)9-13(16)20-2/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1
InChIKeyDEBWGYVWKZALQG-GFCCVEGCSA-N
XLogP0.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
methyl (3R)-3-[(4-methoxyphenyl)methoxy]butanoate
CID 10799944
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate?
The IUPAC name of dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate (CID 100930042) is dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate is COC(=O)C[C@@H](OC(=O)Cc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate?
The InChIKey is DEBWGYVWKZALQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18O7/c1-19-11-6-4-10(5-7-11)8-14(17)22-12(15(18)21-3)9-13(16)20-2/h4-7,12H,8-9H2,1-3H3/t12-/m1/s1.
What are the key properties of dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate?
dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate has a molecular weight of 310.30 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate is sourced from PubChem (CID 100930042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).