[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate

C11H17NO2 — CID 22812933

IUPAC[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
SMILESCC(=O)OC[C@H](C)n1c(C)ccc1C
InChIInChI=1S/C11H17NO2/c1-8-5-6-9(2)12(8)10(3)7-14-11(4)13/h5-6,10H,7H2,1-4H3/t10-/m0/s1
InChIKeyGLFASMKJTMMWDN-JTQLQIEISA-N
MW195.26 g/mol
LogP2.23
Rot. Bonds3

About [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate

[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate (PubChem CID 22812933) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
PubChem CID22812933
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate
SMILESCC(=O)OC[C@H](C)n1c(C)ccc1C
InChIInChI=1S/C11H17NO2/c1-8-5-6-9(2)12(8)10(3)7-14-11(4)13/h5-6,10H,7H2,1-4H3/t10-/m0/s1
InChIKeyGLFASMKJTMMWDN-JTQLQIEISA-N
XLogP2.23
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
2-(2,5-dimethylpyrrol-1-yl)propan-1-ol
CID 12603253
2-methylpropyl acetate;toluene
CID 19602176
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
[(2R)-2-[4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propyl] acetate
CID 90254402
2-[5-chloro-2-methyl-3-(4-methylbenzoyl)indol-1-yl]propyl acetate
CID 70527718
2-methylbutyl acetate
CID 90958828
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-methylpropyl acetate;hydrate
CID 86585368
methane;2-methylbutyl acetate
CID 160631044
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
1-(4-methoxybutan-2-yl)-2,5-dimethylpyrrole
CID 64604508

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate?
The IUPAC name of [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate (CID 22812933) is [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate.
What is the SMILES notation for [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate?
The canonical SMILES for [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate is CC(=O)OC[C@H](C)n1c(C)ccc1C.
What is the InChIKey of [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate?
The InChIKey is GLFASMKJTMMWDN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO2/c1-8-5-6-9(2)12(8)10(3)7-14-11(4)13/h5-6,10H,7H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate?
[(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate has a molecular weight of 195.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-dimethylpyrrol-1-yl)propyl] acetate is sourced from PubChem (CID 22812933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).