(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C20H20ClNO2 — CID 10569277

IUPAC(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)O[C@H](CCc3ccccc3)CN12
InChIInChI=1S/C20H20ClNO2/c21-17-9-7-16(8-10-17)20-13-12-19(23)22(20)14-18(24-20)11-6-15-4-2-1-3-5-15/h1-5,7-10,18H,6,11-14H2/t18-,20-/m1/s1
InChIKeyFUFUOVKHYWVUGP-UYAOXDASSA-N
MW341.84 g/mol
LogP4.15
Rot. Bonds4

About (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10569277) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10569277
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(c3ccc(Cl)cc3)O[C@H](CCc3ccccc3)CN12
InChIInChI=1S/C20H20ClNO2/c21-17-9-7-16(8-10-17)20-13-12-19(23)22(20)14-18(24-20)11-6-15-4-2-1-3-5-15/h1-5,7-10,18H,6,11-14H2/t18-,20-/m1/s1
InChIKeyFUFUOVKHYWVUGP-UYAOXDASSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10569277) is (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@]2(c3ccc(Cl)cc3)O[C@H](CCc3ccccc3)CN12.
What is the InChIKey of (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FUFUOVKHYWVUGP-UYAOXDASSA-N. The full InChI is InChI=1S/C20H20ClNO2/c21-17-9-7-16(8-10-17)20-13-12-19(23)22(20)14-18(24-20)11-6-15-4-2-1-3-5-15/h1-5,7-10,18H,6,11-14H2/t18-,20-/m1/s1.
What are the key properties of (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 341.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10569277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).