tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate

C10H15NO3 — CID 11116988

IUPACtert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C10H15NO3/c1-7-5-6-11(8(7)12)9(13)14-10(2,3)4/h5H,6H2,1-4H3
InChIKeyHRJORFFXNSAWKE-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.71
Rot. Bonds

About tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 11116988) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID11116988
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C10H15NO3/c1-7-5-6-11(8(7)12)9(13)14-10(2,3)4/h5H,6H2,1-4H3
InChIKeyHRJORFFXNSAWKE-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate (CID 11116988) is tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate is CC1=CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is HRJORFFXNSAWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-7-5-6-11(8(7)12)9(13)14-10(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 11116988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).