3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid

C8H13NO2 — CID 59878540

IUPAC3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid
SMILESCN1CC=C(CCC(=O)O)C1
InChIInChI=1S/C8H13NO2/c1-9-5-4-7(6-9)2-3-8(10)11/h4H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyBZKWZMLVDNDUAX-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.72
Rot. Bonds3

About 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid

3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid (PubChem CID 59878540) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid
PubChem CID59878540
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid
SMILESCN1CC=C(CCC(=O)O)C1
InChIInChI=1S/C8H13NO2/c1-9-5-4-7(6-9)2-3-8(10)11/h4H,2-3,5-6H2,1H3,(H,10,11)
InChIKeyBZKWZMLVDNDUAX-UHFFFAOYSA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid (CID 59878540) is 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid is CN1CC=C(CCC(=O)O)C1.
What is the InChIKey of 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid?
The InChIKey is BZKWZMLVDNDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-5-4-7(6-9)2-3-8(10)11/h4H,2-3,5-6H2,1H3,(H,10,11).
What are the key properties of 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid?
3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid has a molecular weight of 155.20 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2,5-dihydropyrrol-3-yl)propanoic acid is sourced from PubChem (CID 59878540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).