tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate

C11H17NO3 — CID 121217927

IUPACtert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1(C)C
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5/h6-7H,1-5H3
InChIKeyLIKIFXYOEFVIMJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.10
Rot. Bonds

About tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate

tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate (PubChem CID 121217927) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
PubChem CID121217927
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=CC1(C)C
InChIInChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5/h6-7H,1-5H3
InChIKeyLIKIFXYOEFVIMJ-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
CID 76764297
tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
CID 86278010
tert-butyl (2S)-5-oxo-2-[(1S)-3-oxo-1-phenylbutyl]-2-phenylpyrrole-1-carboxylate
CID 86278009
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063
tert-butyl 4-methyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829524
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl 2,8-dioxo-1-azaspiro[4.5]decane-1-carboxylate
CID 58574724
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 165438605
tert-butyl 2-oxo-9-azaspiro[4.6]undec-3-ene-9-carboxylate
CID 176830115
tert-butyl (4R)-1,4-dimethyl-2-azabicyclo[1.1.0]butane-2-carboxylate
CID 174102774
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate (CID 121217927) is tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=CC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate?
The InChIKey is LIKIFXYOEFVIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate?
tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate is sourced from PubChem (CID 121217927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).