(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

C17H21NO3 — CID 10989821

IUPAC(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1=C[C@@]2([C@H](O)C(C)C)CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H21NO3/c1-11(2)14(19)17-9-12(3)15(20)18(17)16(21-10-17)13-7-5-4-6-8-13/h4-9,11,14,16,19H,10H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyNFCJGEPRIFBNLN-OIISXLGYSA-N
MW287.36 g/mol
LogP2.26
Rot. Bonds3

About (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 10989821) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID10989821
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1=C[C@@]2([C@H](O)C(C)C)CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C17H21NO3/c1-11(2)14(19)17-9-12(3)15(20)18(17)16(21-10-17)13-7-5-4-6-8-13/h4-9,11,14,16,19H,10H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyNFCJGEPRIFBNLN-OIISXLGYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20716505
(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59914179
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
(7aR)-6,7-dimethyl-7a-(oxomethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;rutherfordium
CID 59869963
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
CID 11425070
7-ethyl-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645030
(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59869968
(2R)-2-methyl-5-phenyl-4-oxa-6-azatricyclo[6.5.0.02,6]tridecan-7-one
CID 54242371
[(2R,3R)-2-phenyl-3-propan-2-yloxetan-3-yl] acetate
CID 10944376
[(3R,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098
(2S,3S)-2-phenyl-3-propan-2-yloxetan-3-ol
CID 100919670
[(3R,5S)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833097

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 10989821) is (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1=C[C@@]2([C@H](O)C(C)C)CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NFCJGEPRIFBNLN-OIISXLGYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(2)14(19)17-9-12(3)15(20)18(17)16(21-10-17)13-7-5-4-6-8-13/h4-9,11,14,16,19H,10H2,1-3H3/t14-,16-,17+/m1/s1.
What are the key properties of (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 287.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 10989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).