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

C15H19NO2 — CID 59034701

IUPAC(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-10-13(11-7-5-4-6-8-11)12-9-18-15(2,3)16(12)14(10)17/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyIDUVOTKNASBPBA-CYZMBNFOSA-N
MW245.32 g/mol
LogP2.38
Rot. Bonds1

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

(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59034701) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59034701
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO2/c1-10-13(11-7-5-4-6-8-11)12-9-18-15(2,3)16(12)14(10)17/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyIDUVOTKNASBPBA-CYZMBNFOSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10892903
1-(Oxolan-2-ylmethyl)-3-benzylazolidine-2,5-dione
CID 3769383
(3R,7aS)-7a-but-3-enyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 12154069
(4S)-4-benzyl-3-[(3S)-3-methylnonanoyl]-1,3-oxazolidin-2-one
CID 14935662
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 134905072
1-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]propan-1-one
CID 851748
(3R,7aS)-7a-methyl-3-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 1268179
(4R,5R)-5-(hydroxymethyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 13825981
(4S,5S)-5-(Hydroxymethyl)-1-methyl-4-phenyl-2-pyrrolidinone
CID 13825982
[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-(3-phenyl-1-bicyclo[1.1.1]pentanyl)methanone
CID 164642605
(3S)-3-Benzyl-7a-(trifluoromethyl)tetrahydropyrrolo[2,1-b]oxa-zol-5(6H)-one
CID 44464752

Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 59034701) is (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is IDUVOTKNASBPBA-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10-13(11-7-5-4-6-8-11)12-9-18-15(2,3)16(12)14(10)17/h4-8,10,12-13H,9H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 245.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59034701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).