(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one

C16H17Cl2NO2 — CID 146030844

IUPAC(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
SMILESCCC1C(Cl)(Cl)C12CC1CO[C@@H](c3ccccc3)N1C2=O
InChIInChI=1S/C16H17Cl2NO2/c1-2-12-15(16(12,17)18)8-11-9-21-13(19(11)14(15)20)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11?,12?,13-,15?/m0/s1
InChIKeyMMOWMFUCTWXUNW-WRSKWOSUSA-N
MW326.22 g/mol
LogP3.52
Rot. Bonds2

About (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one

(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one (PubChem CID 146030844) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one.

Molecular Properties

Compound Name(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
PubChem CID146030844
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
SMILESCCC1C(Cl)(Cl)C12CC1CO[C@@H](c3ccccc3)N1C2=O
InChIInChI=1S/C16H17Cl2NO2/c1-2-12-15(16(12,17)18)8-11-9-21-13(19(11)14(15)20)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11?,12?,13-,15?/m0/s1
InChIKeyMMOWMFUCTWXUNW-WRSKWOSUSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one with MolForge

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Related Compounds

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
(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468747
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
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
(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,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
(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
(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
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351

Frequently Asked Questions

What is the IUPAC name of (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one?
The IUPAC name of (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) is (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one.
What is the SMILES notation for (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one?
The canonical SMILES for (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one is CCC1C(Cl)(Cl)C12CC1CO[C@@H](c3ccccc3)N1C2=O.
What is the InChIKey of (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one?
The InChIKey is MMOWMFUCTWXUNW-WRSKWOSUSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-2-12-15(16(12,17)18)8-11-9-21-13(19(11)14(15)20)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11?,12?,13-,15?/m0/s1.
What are the key properties of (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one?
(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one has a molecular weight of 326.22 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one is sourced from PubChem (CID 146030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).