5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

C13H15NO4 — CID 116871718

IUPAC5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3(CCCO)COC3)ccc2o1
InChIInChI=1S/C13H15NO4/c15-5-1-4-13(7-17-8-13)9-2-3-11-10(6-9)14-12(16)18-11/h2-3,6,15H,1,4-5,7-8H2,(H,14,16)
InChIKeyUDAPWGCILCEHRO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.16
Rot. Bonds4

About 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one

5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116871718) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116871718
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3(CCCO)COC3)ccc2o1
InChIInChI=1S/C13H15NO4/c15-5-1-4-13(7-17-8-13)9-2-3-11-10(6-9)14-12(16)18-11/h2-3,6,15H,1,4-5,7-8H2,(H,14,16)
InChIKeyUDAPWGCILCEHRO-UHFFFAOYSA-N
XLogP1.16
TPSA75.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
3-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871701
5-[(1-hydroxycyclopropyl)methyl]-3H-1,3-benzoxazol-2-one
CID 117293232
6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
CID 116871605
3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873397
3-[3-(3H-benzimidazol-5-yl)oxetan-3-yl]propan-1-amine
CID 116870087

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one (CID 116871718) is 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(C3(CCCO)COC3)ccc2o1.
What is the InChIKey of 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UDAPWGCILCEHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-5-1-4-13(7-17-8-13)9-2-3-11-10(6-9)14-12(16)18-11/h2-3,6,15H,1,4-5,7-8H2,(H,14,16).
What are the key properties of 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one?
5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116871718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).