(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C20H21NO3 — CID 10567936

IUPAC(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1(C)C[C@]2(c3ccc(Oc4ccccc4)cc3)OCCN2C1=O
InChIInChI=1S/C20H21NO3/c1-19(2)14-20(21(18(19)22)12-13-23-20)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1
InChIKeyGPJJKQMSFQBQTG-HXUWFJFHSA-N
MW323.39 g/mol
LogP3.92
Rot. Bonds3

About (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10567936) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10567936
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1(C)C[C@]2(c3ccc(Oc4ccccc4)cc3)OCCN2C1=O
InChIInChI=1S/C20H21NO3/c1-19(2)14-20(21(18(19)22)12-13-23-20)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1
InChIKeyGPJJKQMSFQBQTG-HXUWFJFHSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 10567936) is (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC1(C)C[C@]2(c3ccc(Oc4ccccc4)cc3)OCCN2C1=O.
What is the InChIKey of (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is GPJJKQMSFQBQTG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-19(2)14-20(21(18(19)22)12-13-23-20)15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/t20-/m1/s1.
What are the key properties of (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10567936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).