ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate

C11H17NO4 — CID 135170687

IUPACethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate
SMILESCCOC(=O)OC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO4/c1-5-15-11(14)16-10-8(7(2)3)6-9(13)12(10)4/h6-7,10H,5H2,1-4H3
InChIKeyQHDQJEITOQICMS-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.54
Rot. Bonds3

About ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate

ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate (PubChem CID 135170687) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate.

Molecular Properties

Compound Nameethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate
PubChem CID135170687
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate
SMILESCCOC(=O)OC1C(C(C)C)=CC(=O)N1C
InChIInChI=1S/C11H17NO4/c1-5-15-11(14)16-10-8(7(2)3)6-9(13)12(10)4/h6-7,10H,5H2,1-4H3
InChIKeyQHDQJEITOQICMS-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170488
ethyl 1,3-dimethyl-6-oxo-2-phenyl-2H-pyrimidine-4-carboxylate
CID 102408068
ethyl (8-methyl-3-oxo-8-azabicyclo[3.2.1]octan-6-yl) carbonate
CID 131865736
ethyl pyrrol-1-yl carbonate
CID 141367308
ethoxycarbonyl 2-amino-3-chloro-3-phenylpropanoate
CID 174519898
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
ethyl [5-(4-propan-2-ylphenyl)piperidin-3-yl] carbonate
CID 67084172
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
ethyl (2S)-2-(2-oxo-1-pyridinyl)propanoate
CID 66650045
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296

Frequently Asked Questions

What is the IUPAC name of ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate?
The IUPAC name of ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate (CID 135170687) is ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate.
What is the SMILES notation for ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate?
The canonical SMILES for ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate is CCOC(=O)OC1C(C(C)C)=CC(=O)N1C.
What is the InChIKey of ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate?
The InChIKey is QHDQJEITOQICMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-15-11(14)16-10-8(7(2)3)6-9(13)12(10)4/h6-7,10H,5H2,1-4H3.
What are the key properties of ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate?
ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate has a molecular weight of 227.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-methyl-5-oxo-3-propan-2-yl-2H-pyrrol-2-yl) carbonate is sourced from PubChem (CID 135170687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).