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

C9H13NO3 — CID 11435337

IUPACtert-butyl 5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1=O
InChIInChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3
InChIKeyMFJKZXLOHPVLBS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.32
Rot. Bonds

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

tert-butyl 5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 11435337) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl 5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2H-pyrrole-1-carboxylate
PubChem CID11435337
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nametert-butyl 5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1=O
InChIInChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3
InChIKeyMFJKZXLOHPVLBS-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2H-pyrrole-1-carboxylate (CID 11435337) is tert-butyl 5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1=O.
What is the InChIKey of tert-butyl 5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is MFJKZXLOHPVLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-9(2,3)13-8(12)10-6-4-5-7(10)11/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 11435337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).