ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate

C12H17NO4 — CID 145133891

IUPACethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cccc(OC)c1N
InChIInChI=1S/C10H11NO4.C2H6/c1-14-7-5-3-4-6(8(7)11)9(12)10(13)15-2;1-2/h3-5H,11H2,1-2H3;1-2H3
InChIKeySNLBEZQAEAJTIJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.66
Rot. Bonds3

About ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate

ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate (PubChem CID 145133891) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate
PubChem CID145133891
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate
SMILESCC.COC(=O)C(=O)c1cccc(OC)c1N
InChIInChI=1S/C10H11NO4.C2H6/c1-14-7-5-3-4-6(8(7)11)9(12)10(13)15-2;1-2/h3-5H,11H2,1-2H3;1-2H3
InChIKeySNLBEZQAEAJTIJ-UHFFFAOYSA-N
XLogP1.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2-amino-3-methoxyphenyl)-phenylmethanone
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methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoacetyl)phenyl]-2-oxoacetate
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CID 91562897
2-amino-3-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 114174079
(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530159
(2-amino-3-methoxyphenyl)-(3,5-difluorophenyl)methanone
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1-(2-amino-3-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
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CID 66352284

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate (CID 145133891) is ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate is CC.COC(=O)C(=O)c1cccc(OC)c1N.
What is the InChIKey of ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate?
The InChIKey is SNLBEZQAEAJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C2H6/c1-14-7-5-3-4-6(8(7)11)9(12)10(13)15-2;1-2/h3-5H,11H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate?
ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate has a molecular weight of 239.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 145133891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).