ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate

C20H23N3O6 — CID 171978716

IUPACethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)CNC(=O)c2ccccc2)c(/C(C)=N/O)c1C
InChIInChI=1S/C20H23N3O6/c1-4-28-20(26)18-12(2)17(13(3)23-27)15(22-18)11-29-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22,27H,4,10-11H2,1-3H3,(H,21,25)/b23-13+
InChIKeyIJTXQVIQBSGJCZ-YDZHTSKRSA-N
MW401.42 g/mol
LogP2.17
Rot. Bonds8

About ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 171978716) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID171978716
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Nameethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)CNC(=O)c2ccccc2)c(/C(C)=N/O)c1C
InChIInChI=1S/C20H23N3O6/c1-4-28-20(26)18-12(2)17(13(3)23-27)15(22-18)11-29-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22,27H,4,10-11H2,1-3H3,(H,21,25)/b23-13+
InChIKeyIJTXQVIQBSGJCZ-YDZHTSKRSA-N
XLogP2.17
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41448128
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
benzyl 2-benzamidoacetate;ethane
CID 142836612
diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204
(2-ethoxy-2-oxoethyl)carbamoyloxymethyl benzoate
CID 56677146

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 171978716) is ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(COC(=O)CNC(=O)c2ccccc2)c(/C(C)=N/O)c1C.
What is the InChIKey of ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is IJTXQVIQBSGJCZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-28-20(26)18-12(2)17(13(3)23-27)15(22-18)11-29-16(24)10-21-19(25)14-8-6-5-7-9-14/h5-9,22,27H,4,10-11H2,1-3H3,(H,21,25)/b23-13+.
What are the key properties of ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-benzamidoacetyl)oxymethyl]-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 171978716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).