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

C22H25NO2 — CID 135077672

IUPAC(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@H](Cc3ccccc3)C(=O)N12
InChIInChI=1S/C22H25NO2/c1-16(2)20-15-25-22(19-11-7-4-8-12-19)14-18(21(24)23(20)22)13-17-9-5-3-6-10-17/h3-12,16,18,20H,13-15H2,1-2H3/t18-,20-,22+/m1/s1
InChIKeyDSISQRIJLHJQML-UZKOGDIHSA-N
MW335.45 g/mol
LogP3.99
Rot. Bonds4

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

(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 135077672) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID135077672
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@H](Cc3ccccc3)C(=O)N12
InChIInChI=1S/C22H25NO2/c1-16(2)20-15-25-22(19-11-7-4-8-12-19)14-18(21(24)23(20)22)13-17-9-5-3-6-10-17/h3-12,16,18,20H,13-15H2,1-2H3/t18-,20-,22+/m1/s1
InChIKeyDSISQRIJLHJQML-UZKOGDIHSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10662518
(3R,6R,8aR)-6-benzyl-3,8a-diphenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11552713
(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 15362452
(7R)-8-benzyl-7-propan-2-yl-2,5-dioxa-8-azaspiro[3.4]octane
CID 99770557
5-benzyl-3-(2,2-dimethylcyclopropyl)-2-propan-2-ylimidazolidin-4-one
CID 83247652
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(1S,4R,8R)-9-[(1-benzylpyrazol-4-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820633
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
(4S)-4-benzyl-3-tert-butyl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-5-methyl-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-tert-butyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 159994208
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
5-benzyl-2,2-dimethyloxane-4-carbaldehyde
CID 13416051

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 135077672) is (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@H](Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is DSISQRIJLHJQML-UZKOGDIHSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16(2)20-15-25-22(19-11-7-4-8-12-19)14-18(21(24)23(20)22)13-17-9-5-3-6-10-17/h3-12,16,18,20H,13-15H2,1-2H3/t18-,20-,22+/m1/s1.
What are the key properties of (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 335.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 135077672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).