ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate

C13H21NO2 — CID 97312210

IUPACethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](C(C)C)n1c(C)ccc1C
InChIInChI=1S/C13H21NO2/c1-6-16-13(15)12(9(2)3)14-10(4)7-8-11(14)5/h7-9,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyFMDVBVIGHJERCC-GFCCVEGCSA-N
MW223.32 g/mol
LogP2.87
Rot. Bonds4

About ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate

ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate (PubChem CID 97312210) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
PubChem CID97312210
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](C(C)C)n1c(C)ccc1C
InChIInChI=1S/C13H21NO2/c1-6-16-13(15)12(9(2)3)14-10(4)7-8-11(14)5/h7-9,12H,6H2,1-5H3/t12-/m1/s1
InChIKeyFMDVBVIGHJERCC-GFCCVEGCSA-N
XLogP2.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-[2-(4-bromophenyl)-5-methylpyrrol-1-yl]propanoate
CID 53493400
ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
CID 91480381
methyl (2R)-2-(2,5-dimethylpyrrol-1-yl)propanoate
CID 92670417
[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
CID 22812933
ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
CID 20833930
ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
CID 160900881
ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 7084943
ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 7272310
ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate
CID 14724754
2-[3,5-bis(1-ethoxy-1-oxopropan-2-yl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 139846070
ethyl (2S)-3-methyl-2-pyrrol-1-ylpentanoate
CID 17389832
ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
CID 42579739

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate (CID 97312210) is ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate is CCOC(=O)[C@@H](C(C)C)n1c(C)ccc1C.
What is the InChIKey of ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate?
The InChIKey is FMDVBVIGHJERCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-16-13(15)12(9(2)3)14-10(4)7-8-11(14)5/h7-9,12H,6H2,1-5H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate?
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate has a molecular weight of 223.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 97312210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).