1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one

C12H17NO3 — CID 58042630

IUPAC1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cc(C2(CO)CC2)no1
InChIInChI=1S/C12H17NO3/c1-8(2)10(15)5-9-6-11(13-16-9)12(7-14)3-4-12/h6,8,14H,3-5,7H2,1-2H3
InChIKeyRGWBSXJUPVBLSF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.47
Rot. Bonds5

About 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one

1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one (PubChem CID 58042630) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one
PubChem CID58042630
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cc(C2(CO)CC2)no1
InChIInChI=1S/C12H17NO3/c1-8(2)10(15)5-9-6-11(13-16-9)12(7-14)3-4-12/h6,8,14H,3-5,7H2,1-2H3
InChIKeyRGWBSXJUPVBLSF-UHFFFAOYSA-N
XLogP1.47
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one (CID 58042630) is 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1cc(C2(CO)CC2)no1.
What is the InChIKey of 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one?
The InChIKey is RGWBSXJUPVBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)10(15)5-9-6-11(13-16-9)12(7-14)3-4-12/h6,8,14H,3-5,7H2,1-2H3.
What are the key properties of 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one?
1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one has a molecular weight of 223.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(hydroxymethyl)cyclopropyl]-1,2-oxazol-5-yl]-3-methylbutan-2-one is sourced from PubChem (CID 58042630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).