(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C20H21NO3 — CID 10639648

IUPAC(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H21NO3/c22-19-11-12-20(15-23-13-16-7-3-1-4-8-16)21(19)18(14-24-20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-,20+/m1/s1
InChIKeyFCXPDVCIPMAJFP-QUCCMNQESA-N
MW323.39 g/mol
LogP3.29
Rot. Bonds5

About (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10639648) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10639648
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C20H21NO3/c22-19-11-12-20(15-23-13-16-7-3-1-4-8-16)21(19)18(14-24-20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-,20+/m1/s1
InChIKeyFCXPDVCIPMAJFP-QUCCMNQESA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10639648) is (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@@]2(COCc3ccccc3)OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FCXPDVCIPMAJFP-QUCCMNQESA-N. The full InChI is InChI=1S/C20H21NO3/c22-19-11-12-20(15-23-13-16-7-3-1-4-8-16)21(19)18(14-24-20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-,20+/m1/s1.
What are the key properties of (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 323.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).