(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C14H14Cl3NO3 — CID 11046357

IUPAC(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1[C@@H](C(O)C(Cl)(Cl)Cl)C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14Cl3NO3/c15-14(16,17)11(19)10-6-9-7-21-13(18(9)12(10)20)8-4-2-1-3-5-8/h1-5,9-11,13,19H,6-7H2/t9-,10+,11?,13+/m0/s1
InChIKeyCXGRGZZXHMKTRV-NMYCGZNZSA-N
MW350.63 g/mol
LogP2.66
Rot. Bonds2

About (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11046357) has the molecular formula C14H14Cl3NO3 and a molecular weight of 350.63 g/mol. Its IUPAC name is (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11046357
Molecular FormulaC14H14Cl3NO3
Molecular Weight350.63 g/mol
Exact Mass349.00
IUPAC Name(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1[C@@H](C(O)C(Cl)(Cl)Cl)C[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14Cl3NO3/c15-14(16,17)11(19)10-6-9-7-21-13(18(9)12(10)20)8-4-2-1-3-5-8/h1-5,9-11,13,19H,6-7H2/t9-,10+,11?,13+/m0/s1
InChIKeyCXGRGZZXHMKTRV-NMYCGZNZSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(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
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
ethyl (2S)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 11808871
ethyl (2R)-2-amino-2-[(3R,6R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]acetate
CID 10968716
tert-butyl 2-[(3R,6S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]-2-(benzhydrylideneamino)acetate
CID 10951143
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
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
(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
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11708726
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 11046357) is (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1[C@@H](C(O)C(Cl)(Cl)Cl)C[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is CXGRGZZXHMKTRV-NMYCGZNZSA-N. The full InChI is InChI=1S/C14H14Cl3NO3/c15-14(16,17)11(19)10-6-9-7-21-13(18(9)12(10)20)8-4-2-1-3-5-8/h1-5,9-11,13,19H,6-7H2/t9-,10+,11?,13+/m0/s1.
What are the key properties of (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 350.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11046357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).