7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C17H23NO2 — CID 602713

IUPAC7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(Cc3ccccc3)CCCN12
InChIInChI=1S/C17H23NO2/c1-16(2,3)14-18-11-7-10-17(18,15(19)20-14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyUPCZXOICCVSKPZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds2

About 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 602713) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID602713
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(Cc3ccccc3)CCCN12
InChIInChI=1S/C17H23NO2/c1-16(2,3)14-18-11-7-10-17(18,15(19)20-14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3
InChIKeyUPCZXOICCVSKPZ-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 602713) is 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)C1OC(=O)C2(Cc3ccccc3)CCCN12.
What is the InChIKey of 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is UPCZXOICCVSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)14-18-11-7-10-17(18,15(19)20-14)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3.
What are the key properties of 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-benzyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 602713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).