2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid

C15H17NO3 — CID 80702676

IUPAC2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1coc2ccccc12
InChIInChI=1S/C15H17NO3/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,10,12H,3-4,7-9H2,(H,17,18)
InChIKeyQCWUPGQKXTWVGZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.87
Rot. Bonds4

About 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid

2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 80702676) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
PubChem CID80702676
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1Cc1coc2ccccc12
InChIInChI=1S/C15H17NO3/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,10,12H,3-4,7-9H2,(H,17,18)
InChIKeyQCWUPGQKXTWVGZ-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid (CID 80702676) is 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1Cc1coc2ccccc12.
What is the InChIKey of 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is QCWUPGQKXTWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(18)8-12-4-3-7-16(12)9-11-10-19-14-6-2-1-5-13(11)14/h1-2,5-6,10,12H,3-4,7-9H2,(H,17,18).
What are the key properties of 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid?
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 80702676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).