4-methoxy-2-pyrrol-1-ylbutanoic acid

C9H13NO3 — CID 62478641

IUPAC4-methoxy-2-pyrrol-1-ylbutanoic acid
SMILESCOCCC(C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO3/c1-13-7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12)
InChIKeySYQLMGVWYQTRQK-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.15
Rot. Bonds5

About 4-methoxy-2-pyrrol-1-ylbutanoic acid

4-methoxy-2-pyrrol-1-ylbutanoic acid (PubChem CID 62478641) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-methoxy-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-pyrrol-1-ylbutanoic acid
PubChem CID62478641
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-methoxy-2-pyrrol-1-ylbutanoic acid
SMILESCOCCC(C(=O)O)n1cccc1
InChIInChI=1S/C9H13NO3/c1-13-7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12)
InChIKeySYQLMGVWYQTRQK-UHFFFAOYSA-N
XLogP1.15
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
4-methoxy-2-(1-methylidene-3-oxoisoindol-2-yl)butanoic acid
CID 62478809
2-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methoxybutanoic acid
CID 62478449
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
methyl (2R)-2-pyrrol-1-ylbutanoate
CID 100793863
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
2-(indolizine-2-carbonylamino)-4-methoxybutanoic acid
CID 120702317
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
2-(2-methoxyethyl)butanedioic acid
CID 13255587

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of 4-methoxy-2-pyrrol-1-ylbutanoic acid (CID 62478641) is 4-methoxy-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 4-methoxy-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 4-methoxy-2-pyrrol-1-ylbutanoic acid is COCCC(C(=O)O)n1cccc1.
What is the InChIKey of 4-methoxy-2-pyrrol-1-ylbutanoic acid?
The InChIKey is SYQLMGVWYQTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-7-4-8(9(11)12)10-5-2-3-6-10/h2-3,5-6,8H,4,7H2,1H3,(H,11,12).
What are the key properties of 4-methoxy-2-pyrrol-1-ylbutanoic acid?
4-methoxy-2-pyrrol-1-ylbutanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 62478641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).