(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C30H30N2O4 — CID 53349747

IUPAC(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@H](c2cccc([C@]34CCC(=O)N3[C@H](c3ccccc3)CO4)c2)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C30H30N2O4/c33-19-26(21-8-3-1-4-9-21)31-25(14-15-28(31)34)23-12-7-13-24(18-23)30-17-16-29(35)32(30)27(20-36-30)22-10-5-2-6-11-22/h1-13,18,25-27,33H,14-17,19-20H2/t25-,26-,27-,30+/m0/s1
InChIKeyFYGSTJLXRGWVEO-NJBJSMFESA-N
MW482.58 g/mol
LogP4.63
Rot. Bonds6

About (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 53349747) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID53349747
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@H](c2cccc([C@]34CCC(=O)N3[C@H](c3ccccc3)CO4)c2)N1[C@@H](CO)c1ccccc1
InChIInChI=1S/C30H30N2O4/c33-19-26(21-8-3-1-4-9-21)31-25(14-15-28(31)34)23-12-7-13-24(18-23)30-17-16-29(35)32(30)27(20-36-30)22-10-5-2-6-11-22/h1-13,18,25-27,33H,14-17,19-20H2/t25-,26-,27-,30+/m0/s1
InChIKeyFYGSTJLXRGWVEO-NJBJSMFESA-N
XLogP4.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 53349747) is (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@@H](c2cccc([C@]34CCC(=O)N3[C@H](c3ccccc3)CO4)c2)N1[C@@H](CO)c1ccccc1.
What is the InChIKey of (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FYGSTJLXRGWVEO-NJBJSMFESA-N. The full InChI is InChI=1S/C30H30N2O4/c33-19-26(21-8-3-1-4-9-21)31-25(14-15-28(31)34)23-12-7-13-24(18-23)30-17-16-29(35)32(30)27(20-36-30)22-10-5-2-6-11-22/h1-13,18,25-27,33H,14-17,19-20H2/t25-,26-,27-,30+/m0/s1.
What are the key properties of (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 482.58 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-[3-[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidin-2-yl]phenyl]-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 53349747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).