3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid

C12H17NO6 — CID 132991546

IUPAC3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCOC(OC)c1[nH]cc(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H17NO6/c1-18-12(19-2)11-8(5-10(16)17)7(6-13-11)3-4-9(14)15/h6,12-13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJIERFAOIUADKAZ-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.95
Rot. Bonds8

About 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid

3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid (PubChem CID 132991546) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid
PubChem CID132991546
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid
SMILESCOC(OC)c1[nH]cc(CCC(=O)O)c1CC(=O)O
InChIInChI=1S/C12H17NO6/c1-18-12(19-2)11-8(5-10(16)17)7(6-13-11)3-4-9(14)15/h6,12-13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJIERFAOIUADKAZ-UHFFFAOYSA-N
XLogP0.95
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
CID 15200635
3-[2-[[3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
CID 164673180
3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 15160751
3-(7-chloro-4-methoxy-1H-indol-3-yl)propanoic acid
CID 82499552
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
3-[5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrrol-3-yl]propanoic acid
CID 10399793
3-(4-methoxy-3-methyl-1H-indol-5-yl)propanoic acid
CID 96598099
3-(4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
CID 10797861
3-(5-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 126583909
3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022
3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84666763
3-(4-methoxypyrimidin-5-yl)propanoic acid
CID 82654769

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid (CID 132991546) is 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid is COC(OC)c1[nH]cc(CCC(=O)O)c1CC(=O)O.
What is the InChIKey of 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is JIERFAOIUADKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-18-12(19-2)11-8(5-10(16)17)7(6-13-11)3-4-9(14)15/h6,12-13H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid?
3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 271.27 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-5-(dimethoxymethyl)-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 132991546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).