(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C14H17NO3 — CID 59952644

IUPAC(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C(=O)N2C(c3ccccc3)OC[C@@]2(C)C1O
InChIInChI=1S/C14H17NO3/c1-9-11(16)14(2)8-18-13(15(14)12(9)17)10-6-4-3-5-7-10/h3-7,9,11,13,16H,8H2,1-2H3/t9?,11?,13?,14-/m0/s1
InChIKeyDBBIVTRZZZWPOZ-DASMHPDHSA-N
MW247.29 g/mol
LogP1.31
Rot. Bonds1

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

(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59952644) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59952644
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C(=O)N2C(c3ccccc3)OC[C@@]2(C)C1O
InChIInChI=1S/C14H17NO3/c1-9-11(16)14(2)8-18-13(15(14)12(9)17)10-6-4-3-5-7-10/h3-7,9,11,13,16H,8H2,1-2H3/t9?,11?,13?,14-/m0/s1
InChIKeyDBBIVTRZZZWPOZ-DASMHPDHSA-N
XLogP1.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135062076
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
3-[(S)-hydroxy(phenyl)methyl]-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359368
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060
(3S,7aS)-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359375

Frequently Asked Questions

What is the IUPAC name of (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 59952644) is (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1C(=O)N2C(c3ccccc3)OC[C@@]2(C)C1O.
What is the InChIKey of (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is DBBIVTRZZZWPOZ-DASMHPDHSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-11(16)14(2)8-18-13(15(14)12(9)17)10-6-4-3-5-7-10/h3-7,9,11,13,16H,8H2,1-2H3/t9?,11?,13?,14-/m0/s1.
What are the key properties of (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 247.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7-hydroxy-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).