(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one

C15H13Cl2NO2 — CID 139057379

IUPAC(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1[C@H]2CC[C@H](C2)[C@@]12CC(c1c(Cl)cccc1Cl)=NO2
InChIInChI=1S/C15H13Cl2NO2/c16-10-2-1-3-11(17)13(10)12-7-15(20-18-12)9-5-4-8(6-9)14(15)19/h1-3,8-9H,4-7H2/t8-,9+,15-/m0/s1
InChIKeyDBDOUEBOKFMMNU-QQXLSSBLSA-N
MW310.18 g/mol
LogP3.86
Rot. Bonds1

About (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one

(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 139057379) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID139057379
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1[C@H]2CC[C@H](C2)[C@@]12CC(c1c(Cl)cccc1Cl)=NO2
InChIInChI=1S/C15H13Cl2NO2/c16-10-2-1-3-11(17)13(10)12-7-15(20-18-12)9-5-4-8(6-9)14(15)19/h1-3,8-9H,4-7H2/t8-,9+,15-/m0/s1
InChIKeyDBDOUEBOKFMMNU-QQXLSSBLSA-N
XLogP3.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,6-Dichlorophenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 137553170
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
CID 51349807
9Y7K335Zqy
CID 165412121

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one (CID 139057379) is (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one is O=C1[C@H]2CC[C@H](C2)[C@@]12CC(c1c(Cl)cccc1Cl)=NO2.
What is the InChIKey of (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is DBDOUEBOKFMMNU-QQXLSSBLSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c16-10-2-1-3-11(17)13(10)12-7-15(20-18-12)9-5-4-8(6-9)14(15)19/h1-3,8-9H,4-7H2/t8-,9+,15-/m0/s1.
What are the key properties of (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 310.18 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R,5S)-3-(2,6-dichlorophenyl)spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 139057379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).