1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone

C13H14N2O2 — CID 83894123

IUPAC1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
SMILESCC(=O)c1ccc2oc(N3CCCC3)nc2c1
InChIInChI=1S/C13H14N2O2/c1-9(16)10-4-5-12-11(8-10)14-13(17-12)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBTPPBIGVPPDITQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.63
Rot. Bonds2

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

1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone (PubChem CID 83894123) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
PubChem CID83894123
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone
SMILESCC(=O)c1ccc2oc(N3CCCC3)nc2c1
InChIInChI=1S/C13H14N2O2/c1-9(16)10-4-5-12-11(8-10)14-13(17-12)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBTPPBIGVPPDITQ-UHFFFAOYSA-N
XLogP2.63
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
methyl 2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-benzoxazole-5-carboxylate
CID 66905434
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
CID 166312943
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
CID 156813842
CID 156813842
(4-acetyl-2-methoxyphenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16594826
2-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167709
5-phenyl-2-piperidin-1-yl-1,3-benzoxazole
CID 102300837
1-(2-nitro-1,3-benzoxazol-5-yl)ethanone
CID 131328273
2-piperidin-1-yl-1,3-benzoxazole-5-carbonitrile
CID 141046607

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone?
The IUPAC name of 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone (CID 83894123) is 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone?
The canonical SMILES for 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone is CC(=O)c1ccc2oc(N3CCCC3)nc2c1.
What is the InChIKey of 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone?
The InChIKey is BTPPBIGVPPDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(16)10-4-5-12-11(8-10)14-13(17-12)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone?
1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone has a molecular weight of 230.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-yl-1,3-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 83894123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).