4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid

C10H11NO5 — CID 71756080

IUPAC4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
SMILESCOC(=O)c1cc(C(=O)CCC(=O)O)c[nH]1
InChIInChI=1S/C10H11NO5/c1-16-10(15)7-4-6(5-11-7)8(12)2-3-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
InChIKeyVMYWLGNDBSZOLH-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.85
Rot. Bonds5

About 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid

4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid (PubChem CID 71756080) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
PubChem CID71756080
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
SMILESCOC(=O)c1cc(C(=O)CCC(=O)O)c[nH]1
InChIInChI=1S/C10H11NO5/c1-16-10(15)7-4-6(5-11-7)8(12)2-3-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14)
InChIKeyVMYWLGNDBSZOLH-UHFFFAOYSA-N
XLogP0.85
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
CID 71756085
methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate
CID 139775872
3-(4-butanoyl-1H-pyrrol-2-yl)-3-oxopropanoic acid
CID 170887306
methyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 67487545
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
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
4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid
CID 99794663
(5-methoxycarbonylfuran-2-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385786
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 4-(1,2-diaminoethyl)-1H-pyrrole-2-carboxylate
CID 55293233

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid (CID 71756080) is 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid is COC(=O)c1cc(C(=O)CCC(=O)O)c[nH]1.
What is the InChIKey of 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid?
The InChIKey is VMYWLGNDBSZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-16-10(15)7-4-6(5-11-7)8(12)2-3-9(13)14/h4-5,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid?
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 71756080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).