tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate

C10H14N2O3 — CID 166899485

IUPACtert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate
SMILES[H]/N=C1\C=C(C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O3/c1-6-5-7(11)12(8(6)13)9(14)15-10(2,3)4/h5,11H,1-4H3/b11-7+
InChIKeyHUTJBDGRDZUTPQ-YRNVUSSQSA-N
MW210.23 g/mol
LogP1.69
Rot. Bonds

About tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate

tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate (PubChem CID 166899485) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate
PubChem CID166899485
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nametert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate
SMILES[H]/N=C1\C=C(C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14N2O3/c1-6-5-7(11)12(8(6)13)9(14)15-10(2,3)4/h5,11H,1-4H3/b11-7+
InChIKeyHUTJBDGRDZUTPQ-YRNVUSSQSA-N
XLogP1.69
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate (CID 166899485) is tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate is [H]/N=C1\C=C(C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate?
The InChIKey is HUTJBDGRDZUTPQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6-5-7(11)12(8(6)13)9(14)15-10(2,3)4/h5,11H,1-4H3/b11-7+.
What are the key properties of tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate?
tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-imino-3-methyl-2-oxopyrrole-1-carboxylate is sourced from PubChem (CID 166899485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).