(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

C18H17NO2 — CID 11808065

IUPAC(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C18H17NO2/c20-17-19-13-7-12-16(19)18(21-17,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2/t16-/m0/s1
InChIKeyBEXXCWDIWBCVFX-INIZCTEOSA-N
MW279.34 g/mol
LogP3.54
Rot. Bonds2

About (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one

(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 11808065) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID11808065
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12
InChIInChI=1S/C18H17NO2/c20-17-19-13-7-12-16(19)18(21-17,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2/t16-/m0/s1
InChIKeyBEXXCWDIWBCVFX-INIZCTEOSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one (CID 11808065) is (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12.
What is the InChIKey of (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is BEXXCWDIWBCVFX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO2/c20-17-19-13-7-12-16(19)18(21-17,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2/t16-/m0/s1.
What are the key properties of (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one?
(7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 279.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,1-diphenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 11808065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).