3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid

C14H15NO3 — CID 91001305

IUPAC3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid
SMILESO=C(O)CCc1ccn(Cc2ccccc2)c1O
InChIInChI=1S/C14H15NO3/c16-13(17)7-6-12-8-9-15(14(12)18)10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H,16,17)
InChIKeyYYJSVDWGGRCZAM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.26
Rot. Bonds5

About 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid

3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid (PubChem CID 91001305) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid
PubChem CID91001305
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid
SMILESO=C(O)CCc1ccn(Cc2ccccc2)c1O
InChIInChI=1S/C14H15NO3/c16-13(17)7-6-12-8-9-15(14(12)18)10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H,16,17)
InChIKeyYYJSVDWGGRCZAM-UHFFFAOYSA-N
XLogP2.26
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid?
The IUPAC name of 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid (CID 91001305) is 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid is O=C(O)CCc1ccn(Cc2ccccc2)c1O.
What is the InChIKey of 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid?
The InChIKey is YYJSVDWGGRCZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13(17)7-6-12-8-9-15(14(12)18)10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H,16,17).
What are the key properties of 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid?
3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2-hydroxypyrrol-3-yl)propanoic acid is sourced from PubChem (CID 91001305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).