(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid

C10H15NO2 — CID 163650610

IUPAC(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid
SMILESCCc1c[nH]c(C[C@H](C)C(=O)O)c1
InChIInChI=1S/C10H15NO2/c1-3-8-5-9(11-6-8)4-7(2)10(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyILYDPBUJGFJIBR-ZETCQYMHSA-N
MW181.23 g/mol
LogP1.84
Rot. Bonds4

About (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid

(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid (PubChem CID 163650610) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid
PubChem CID163650610
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid
SMILESCCc1c[nH]c(C[C@H](C)C(=O)O)c1
InChIInChI=1S/C10H15NO2/c1-3-8-5-9(11-6-8)4-7(2)10(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyILYDPBUJGFJIBR-ZETCQYMHSA-N
XLogP1.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid (CID 163650610) is (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid is CCc1c[nH]c(C[C@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid?
The InChIKey is ILYDPBUJGFJIBR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8-5-9(11-6-8)4-7(2)10(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid?
(2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethyl-1H-pyrrol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 163650610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).