methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate

C8H11NO3 — CID 100793867

IUPACmethyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate
SMILESCOC(=O)[C@H](CO)n1cccc1
InChIInChI=1S/C8H11NO3/c1-12-8(11)7(6-10)9-4-2-3-5-9/h2-5,7,10H,6H2,1H3/t7-/m0/s1
InChIKeyOIPXAMLFTNJIOA-ZETCQYMHSA-N
MW169.18 g/mol
LogP0.19
Rot. Bonds3

About methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate

methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate (PubChem CID 100793867) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate
PubChem CID100793867
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate
SMILESCOC(=O)[C@H](CO)n1cccc1
InChIInChI=1S/C8H11NO3/c1-12-8(11)7(6-10)9-4-2-3-5-9/h2-5,7,10H,6H2,1H3/t7-/m0/s1
InChIKeyOIPXAMLFTNJIOA-ZETCQYMHSA-N
XLogP0.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate (CID 100793867) is methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate is COC(=O)[C@H](CO)n1cccc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate?
The InChIKey is OIPXAMLFTNJIOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3/c1-12-8(11)7(6-10)9-4-2-3-5-9/h2-5,7,10H,6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate?
methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate has a molecular weight of 169.18 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-pyrrol-1-ylpropanoate is sourced from PubChem (CID 100793867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).