5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one

C13H14N2O3 — CID 116917021

IUPAC5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1CCCN1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-12-10(6-8)15-13(17)18-12/h3-4,6,9,14H,1-2,5,7H2,(H,15,17)
InChIKeyCZXJIPSQVKQPKU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.45
Rot. Bonds3

About 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one

5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116917021) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
PubChem CID116917021
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1CCCN1)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-12-10(6-8)15-13(17)18-12/h3-4,6,9,14H,1-2,5,7H2,(H,15,17)
InChIKeyCZXJIPSQVKQPKU-UHFFFAOYSA-N
XLogP1.45
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917019
1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
CID 116917018
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
CID 79536264
1-(3-aminophenyl)-2-piperidin-2-ylethanone
CID 84683969
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 90053957
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116916982
1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one (CID 116917021) is 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one is O=C(CC1CCCN1)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is CZXJIPSQVKQPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-12-10(6-8)15-13(17)18-12/h3-4,6,9,14H,1-2,5,7H2,(H,15,17).
What are the key properties of 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116917021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).