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

C19H25NO3 — CID 15468747

IUPAC(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)C[C@]1(O)CC1CCCCC1
InChIInChI=1S/C19H25NO3/c21-18-19(22,11-14-7-3-1-4-8-14)12-16-13-23-17(20(16)18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,22H,1,3-4,7-8,11-13H2/t16-,17+,19+/m0/s1
InChIKeyLJWAZTHURBQTKP-YQVWRLOYSA-N
MW315.41 g/mol
LogP3.02
Rot. Bonds3

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

(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 15468747) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID15468747
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)C[C@]1(O)CC1CCCCC1
InChIInChI=1S/C19H25NO3/c21-18-19(22,11-14-7-3-1-4-8-14)12-16-13-23-17(20(16)18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,22H,1,3-4,7-8,11-13H2/t16-,17+,19+/m0/s1
InChIKeyLJWAZTHURBQTKP-YQVWRLOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
CID 146030844
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
CID 102344400
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97054134
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
CID 50994395
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996
methyl (3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97170203
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(3R)-6-ethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;(3R)-6-(hydroxymethyl)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 162219711
(3R,6S,7aS)-6-butan-2-yl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 100987078

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 15468747) is (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is O=C1N2[C@H](CO[C@@H]2c2ccccc2)C[C@]1(O)CC1CCCCC1.
What is the InChIKey of (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is LJWAZTHURBQTKP-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H25NO3/c21-18-19(22,11-14-7-3-1-4-8-14)12-16-13-23-17(20(16)18)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17,22H,1,3-4,7-8,11-13H2/t16-,17+,19+/m0/s1.
What are the key properties of (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 315.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 15468747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).