1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone

C14H16N2O2 — CID 116917018

IUPAC1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
SMILESCc1nc2cc(C(=O)CC3CCCN3)ccc2o1
InChIInChI=1S/C14H16N2O2/c1-9-16-12-7-10(4-5-14(12)18-9)13(17)8-11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyXTWXVARUVGZVTH-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.46
Rot. Bonds3

About 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone

1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 116917018) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
PubChem CID116917018
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone
SMILESCc1nc2cc(C(=O)CC3CCCN3)ccc2o1
InChIInChI=1S/C14H16N2O2/c1-9-16-12-7-10(4-5-14(12)18-9)13(17)8-11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyXTWXVARUVGZVTH-UHFFFAOYSA-N
XLogP2.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917019
1-(5-methyl-3-pyridinyl)-2-pyrrolidin-2-ylethanone
CID 116560896
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140
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
5-methyl-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 61372317
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanone
CID 79537623
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958
1-(5-chloro-1-benzofuran-2-yl)-2-pyrrolidin-2-ylethanone
CID 114736387

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone (CID 116917018) is 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone is Cc1nc2cc(C(=O)CC3CCCN3)ccc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is XTWXVARUVGZVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-16-12-7-10(4-5-14(12)18-9)13(17)8-11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone?
1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 244.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-5-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 116917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).