2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid

C12H17NO4 — CID 91307297

IUPAC2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(CC)C(=O)O)[nH]1
InChIInChI=1S/C12H17NO4/c1-3-7(11(14)15)9-5-6-10(13-9)8(4-2)12(16)17/h5-8,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIKBKHOSLKALZJZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.17
Rot. Bonds6

About 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid

2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid (PubChem CID 91307297) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
PubChem CID91307297
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(CC)C(=O)O)[nH]1
InChIInChI=1S/C12H17NO4/c1-3-7(11(14)15)9-5-6-10(13-9)8(4-2)12(16)17/h5-8,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIKBKHOSLKALZJZ-UHFFFAOYSA-N
XLogP2.17
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid?
The IUPAC name of 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid (CID 91307297) is 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid.
What is the SMILES notation for 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid?
The canonical SMILES for 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid is CCC(C(=O)O)c1ccc(C(CC)C(=O)O)[nH]1.
What is the InChIKey of 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid?
The InChIKey is IKBKHOSLKALZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-7(11(14)15)9-5-6-10(13-9)8(4-2)12(16)17/h5-8,13H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid?
2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid is sourced from PubChem (CID 91307297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).