3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one

C9H13NO2 — CID 58226147

IUPAC3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(CC2CCCC2)=NO1
InChIInChI=1S/C9H13NO2/c11-9-6-8(10-12-9)5-7-3-1-2-4-7/h7H,1-6H2
InChIKeyXNQURQLOSFGQOV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.87
Rot. Bonds2

About 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one

3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one (PubChem CID 58226147) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one
PubChem CID58226147
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one
SMILESO=C1CC(CC2CCCC2)=NO1
InChIInChI=1S/C9H13NO2/c11-9-6-8(10-12-9)5-7-3-1-2-4-7/h7H,1-6H2
InChIKeyXNQURQLOSFGQOV-UHFFFAOYSA-N
XLogP1.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one?
The IUPAC name of 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one (CID 58226147) is 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one is O=C1CC(CC2CCCC2)=NO1.
What is the InChIKey of 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one?
The InChIKey is XNQURQLOSFGQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9-6-8(10-12-9)5-7-3-1-2-4-7/h7H,1-6H2.
What are the key properties of 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one?
3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one has a molecular weight of 167.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-4H-1,2-oxazol-5-one is sourced from PubChem (CID 58226147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).