(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C16H21NO2 — CID 15362452

IUPAC(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1(C)CO[C@]2(C)C[C@H](Cc3ccccc3)C(=O)N12
InChIInChI=1S/C16H21NO2/c1-15(2)11-19-16(3)10-13(14(18)17(15)16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyLJJQGJLNZFJIOA-XJKSGUPXSA-N
MW259.35 g/mol
LogP2.60
Rot. Bonds2

About (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 15362452) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID15362452
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1(C)CO[C@]2(C)C[C@H](Cc3ccccc3)C(=O)N12
InChIInChI=1S/C16H21NO2/c1-15(2)11-19-16(3)10-13(14(18)17(15)16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m0/s1
InChIKeyLJJQGJLNZFJIOA-XJKSGUPXSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.60
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,6S,7aS)-6-benzyl-3-methyl-3-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10662518
3-benzyl-1-methylpyrrolidine-2,5-dione
CID 3064864
1-(3-benzyl-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethanone
CID 19784679
5-benzyl-2,2-dimethyloxane-4-carbaldehyde
CID 13416051
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
5-benzyl-2-bromo-2-methylcyclopentan-1-one
CID 163734589
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220
2-benzyl-4,4-dimethyloxolane
CID 102308399
4-benzyl-3-methyloxolan-2-one
CID 86193814
5-benzyl-3,3-dimethylpiperidin-4-one
CID 82393391
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125

Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 15362452) is (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC1(C)CO[C@]2(C)C[C@H](Cc3ccccc3)C(=O)N12.
What is the InChIKey of (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is LJJQGJLNZFJIOA-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2)11-19-16(3)10-13(14(18)17(15)16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 259.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 15362452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).