methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate

C10H16NO3- — CID 4651737

IUPACmethyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)N([O-])C1(C)C
InChIInChI=1S/C10H16NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h6H,1-5H3/q-1
InChIKeyDEYXDFJLIVWSOY-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.46
Rot. Bonds1

About methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate

methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate (PubChem CID 4651737) has the molecular formula C10H16NO3- and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
PubChem CID4651737
Molecular FormulaC10H16NO3-
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Namemethyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(C)(C)N([O-])C1(C)C
InChIInChI=1S/C10H16NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h6H,1-5H3/q-1
InChIKeyDEYXDFJLIVWSOY-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate?
The IUPAC name of methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate (CID 4651737) is methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate?
The canonical SMILES for methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate is COC(=O)C1=CC(C)(C)N([O-])C1(C)C.
What is the InChIKey of methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate?
The InChIKey is DEYXDFJLIVWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h6H,1-5H3/q-1.
What are the key properties of methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate?
methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate has a molecular weight of 198.24 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate is sourced from PubChem (CID 4651737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).