5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid

C11H13NO5 — CID 71756085

IUPAC5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
SMILESCOC(=O)c1cc(C(=O)CCCC(=O)O)c[nH]1
InChIInChI=1S/C11H13NO5/c1-17-11(16)8-5-7(6-12-8)9(13)3-2-4-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKeyXOAOKOREPINNOD-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.24
Rot. Bonds6

About 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid

5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid (PubChem CID 71756085) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
PubChem CID71756085
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
SMILESCOC(=O)c1cc(C(=O)CCCC(=O)O)c[nH]1
InChIInChI=1S/C11H13NO5/c1-17-11(16)8-5-7(6-12-8)9(13)3-2-4-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)
InChIKeyXOAOKOREPINNOD-UHFFFAOYSA-N
XLogP1.24
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080
methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate
CID 139775872
3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid
CID 170887306
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
methyl 4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 118959001
methyl 4-[[(2R)-1-ethylsulfonylpropan-2-yl]-methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 124880490
methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 23735292
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
(5-methoxycarbonylfuran-2-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385786

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid (CID 71756085) is 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid is COC(=O)c1cc(C(=O)CCCC(=O)O)c[nH]1.
What is the InChIKey of 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid?
The InChIKey is XOAOKOREPINNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-17-11(16)8-5-7(6-12-8)9(13)3-2-4-10(14)15/h5-6,12H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid?
5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid is sourced from PubChem (CID 71756085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).