5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid

C12H12N2O3 — CID 117336090

IUPAC5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3cnoc23)C1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-4-10(13-5-8)9-3-1-2-7-6-14-17-11(7)9/h1-3,6,8,10,13H,4-5H2,(H,15,16)
InChIKeyZHAGVTJLKXKDJK-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.56
Rot. Bonds2

About 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid

5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117336090) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117336090
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3cnoc23)C1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-4-10(13-5-8)9-3-1-2-7-6-14-17-11(7)9/h1-3,6,8,10,13H,4-5H2,(H,15,16)
InChIKeyZHAGVTJLKXKDJK-UHFFFAOYSA-N
XLogP1.56
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid (CID 117336090) is 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc3cnoc23)C1.
What is the InChIKey of 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZHAGVTJLKXKDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(16)8-4-10(13-5-8)9-3-1-2-7-6-14-17-11(7)9/h1-3,6,8,10,13H,4-5H2,(H,15,16).
What are the key properties of 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid?
5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117336090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).