1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one

C12H12N2O3 — CID 168664145

IUPAC1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc2ocnc12
InChIInChI=1S/C12H12N2O3/c15-6-8-4-11(16)14(5-8)9-2-1-3-10-12(9)13-7-17-10/h1-3,7-8,15H,4-6H2
InChIKeyCTZQNGXUZHCUTM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.17
Rot. Bonds2

About 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one

1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168664145) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168664145
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc2ocnc12
InChIInChI=1S/C12H12N2O3/c15-6-8-4-11(16)14(5-8)9-2-1-3-10-12(9)13-7-17-10/h1-3,7-8,15H,4-6H2
InChIKeyCTZQNGXUZHCUTM-UHFFFAOYSA-N
XLogP1.17
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662057
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
4-(hydroxymethyl)-1-(2-methylsulfonylphenyl)pyrrolidin-2-one
CID 168662518
4-(hydroxymethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168662622
1-(6-amino-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664121
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzohydrazide
CID 168663727
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
4-(hydroxymethyl)-1-imidazo[1,2-a]pyridin-5-ylpyrrolidin-2-one
CID 168664147
1-(3-bromo-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663841

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one (CID 168664145) is 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1c1cccc2ocnc12.
What is the InChIKey of 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is CTZQNGXUZHCUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-6-8-4-11(16)14(5-8)9-2-1-3-10-12(9)13-7-17-10/h1-3,7-8,15H,4-6H2.
What are the key properties of 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one?
1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 232.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168664145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).