6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one

C13H14N2O3 — CID 116917019

IUPAC6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1CCCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-10-12(6-8)18-13(17)15-10/h3-4,6,9,14H,1-2,5,7H2,(H,15,17)
InChIKeyJQTMKQIKROLZAK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.45
Rot. Bonds3

About 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one

6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116917019) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
PubChem CID116917019
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(CC1CCCN1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-10-12(6-8)18-13(17)15-10/h3-4,6,9,14H,1-2,5,7H2,(H,15,17)
InChIKeyJQTMKQIKROLZAK-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

5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
6-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 43340126
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397
6-[[methyl(pyrrolidin-2-ylmethyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115208343
1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
CID 116917018
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
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116916982

Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one (CID 116917019) is 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one is O=C(CC1CCCN1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is JQTMKQIKROLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-11(7-9-2-1-5-14-9)8-3-4-10-12(6-8)18-13(17)15-10/h3-4,6,9,14H,1-2,5,7H2,(H,15,17).
What are the key properties of 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one?
6-(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 6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116917019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).