2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone

C13H14N2O2 — CID 6624138

IUPAC2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC1
InChIInChI=1S/C13H14N2O2/c16-13(15-7-3-4-8-15)9-11-10-5-1-2-6-12(10)17-14-11/h1-2,5-6H,3-4,7-9H2
InChIKeyGRFXBRYHUQGKQB-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.99
Rot. Bonds2

About 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone

2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 6624138) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone
PubChem CID6624138
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC1
InChIInChI=1S/C13H14N2O2/c16-13(15-7-3-4-8-15)9-11-10-5-1-2-6-12(10)17-14-11/h1-2,5-6H,3-4,7-9H2
InChIKeyGRFXBRYHUQGKQB-UHFFFAOYSA-N
XLogP1.99
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone (CID 6624138) is 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone is O=C(Cc1noc2ccccc12)N1CCCC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is GRFXBRYHUQGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(15-7-3-4-8-15)9-11-10-5-1-2-6-12(10)17-14-11/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone?
2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 230.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 6624138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).