methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C10H11F3N2O5 — CID 2965076

IUPACmethyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C10H11F3N2O5/c1-4-5(6(16)19-2)9(7(17)14-4,10(11,12)13)15-8(18)20-3/h1-3H3,(H,14,17)(H,15,18)
InChIKeyMDPOSPJVRRWFCU-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.22
Rot. Bonds2

About methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2965076) has the molecular formula C10H11F3N2O5 and a molecular weight of 296.20 g/mol. Its IUPAC name is methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2965076
Molecular FormulaC10H11F3N2O5
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Namemethyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC
InChIInChI=1S/C10H11F3N2O5/c1-4-5(6(16)19-2)9(7(17)14-4,10(11,12)13)15-8(18)20-3/h1-3H3,(H,14,17)(H,15,18)
InChIKeyMDPOSPJVRRWFCU-UHFFFAOYSA-N
XLogP0.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2965076) is methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C(=O)OC.
What is the InChIKey of methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is MDPOSPJVRRWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5/c1-4-5(6(16)19-2)9(7(17)14-4,10(11,12)13)15-8(18)20-3/h1-3H3,(H,14,17)(H,15,18).
What are the key properties of methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 296.20 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2965076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).