3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid

C14H16N2O6S — CID 7131707

IUPAC3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyYBATZZIXAWODNH-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.85
Rot. Bonds5

About 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid (PubChem CID 7131707) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid
PubChem CID7131707
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyYBATZZIXAWODNH-UHFFFAOYSA-N
XLogP0.85
TPSA109.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid (CID 7131707) is 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid is O=C(O)CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid?
The InChIKey is YBATZZIXAWODNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18).
What are the key properties of 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid?
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid has a molecular weight of 340.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid is sourced from PubChem (CID 7131707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).