3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid

C12H17NO6 — CID 170824878

IUPAC3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(O)C(O)C(=O)O)c1C
InChIInChI=1S/C12H17NO6/c1-4-19-12(18)8-5(2)7(6(3)13-8)9(14)10(15)11(16)17/h9-10,13-15H,4H2,1-3H3,(H,16,17)
InChIKeyHWJVSCZNYAXDRD-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.29
Rot. Bonds5

About 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid

3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid (PubChem CID 170824878) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
PubChem CID170824878
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
SMILESCCOC(=O)c1[nH]c(C)c(C(O)C(O)C(=O)O)c1C
InChIInChI=1S/C12H17NO6/c1-4-19-12(18)8-5(2)7(6(3)13-8)9(14)10(15)11(16)17/h9-10,13-15H,4H2,1-3H3,(H,16,17)
InChIKeyHWJVSCZNYAXDRD-UHFFFAOYSA-N
XLogP0.29
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid (CID 170824878) is 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid is CCOC(=O)c1[nH]c(C)c(C(O)C(O)C(=O)O)c1C.
What is the InChIKey of 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is HWJVSCZNYAXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-4-19-12(18)8-5(2)7(6(3)13-8)9(14)10(15)11(16)17/h9-10,13-15H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid?
3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 271.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).