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

C20H21NO2 — CID 10662518

IUPAC(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@]1(c2ccccc2)OC[C@@H]2C[C@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H21NO2/c1-20(17-10-6-3-7-11-17)21-18(14-23-20)13-16(19(21)22)12-15-8-4-2-5-9-15/h2-11,16,18H,12-14H2,1H3/t16-,18-,20+/m0/s1
InChIKeyYUXUDSAAXNFEEN-XKGZKEIXSA-N
MW307.39 g/mol
LogP3.35
Rot. Bonds3

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

(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10662518) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10662518
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@]1(c2ccccc2)OC[C@@H]2C[C@H](Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H21NO2/c1-20(17-10-6-3-7-11-17)21-18(14-23-20)13-16(19(21)22)12-15-8-4-2-5-9-15/h2-11,16,18H,12-14H2,1H3/t16-,18-,20+/m0/s1
InChIKeyYUXUDSAAXNFEEN-XKGZKEIXSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(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
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11171933
(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 15362452
N-[(R)-[(3R,6S,7aS)-3-methyl-5-oxo-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]-(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 10928741
4-benzyl-3-methyloxolan-2-one
CID 86193814
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
5-benzyl-2,2-dimethyloxane-4-carbaldehyde
CID 13416051
5-benzyl-3-phenyl-1,3-oxazolidin-2-one
CID 21393580
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10662518) is (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@]1(c2ccccc2)OC[C@@H]2C[C@H](Cc3ccccc3)C(=O)N21.
What is the InChIKey of (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is YUXUDSAAXNFEEN-XKGZKEIXSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(17-10-6-3-7-11-17)21-18(14-23-20)13-16(19(21)22)12-15-8-4-2-5-9-15/h2-11,16,18H,12-14H2,1H3/t16-,18-,20+/m0/s1.
What are the key properties of (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 307.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).