ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C13H19N3O4 — CID 135715909

IUPACethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)OC)c1C
InChIInChI=1S/C13H19N3O4/c1-6-20-12(17)10-7(2)11(14-8(10)3)9(4)15-16-13(18)19-5/h14H,6H2,1-5H3,(H,16,18)/b15-9+
InChIKeyJDUNWBNMCKTRED-OQLLNIDSSA-N
MW281.31 g/mol
LogP1.89
Rot. Bonds4

About ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135715909) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135715909
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)OC)c1C
InChIInChI=1S/C13H19N3O4/c1-6-20-12(17)10-7(2)11(14-8(10)3)9(4)15-16-13(18)19-5/h14H,6H2,1-5H3,(H,16,18)/b15-9+
InChIKeyJDUNWBNMCKTRED-OQLLNIDSSA-N
XLogP1.89
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135817834
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135582456
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135582607
ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135679785
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5179469
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4536678
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135715909) is ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)OC)c1C.
What is the InChIKey of ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JDUNWBNMCKTRED-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-6-20-12(17)10-7(2)11(14-8(10)3)9(4)15-16-13(18)19-5/h14H,6H2,1-5H3,(H,16,18)/b15-9+.
What are the key properties of ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135715909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).