ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C11H17NO4 — CID 54711966

IUPACethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-5-16-10(15)7-6-12(11(2,3)4)9(14)8(7)13/h13H,5-6H2,1-4H3
InChIKeyBVKACHWRDQRFAX-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.00
Rot. Bonds2

About ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54711966) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54711966
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-5-16-10(15)7-6-12(11(2,3)4)9(14)8(7)13/h13H,5-6H2,1-4H3
InChIKeyBVKACHWRDQRFAX-UHFFFAOYSA-N
XLogP1.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54711966) is ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(C(C)(C)C)C1.
What is the InChIKey of ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BVKACHWRDQRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-16-10(15)7-6-12(11(2,3)4)9(14)8(7)13/h13H,5-6H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54711966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).