(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]

C17H20ClNO — CID 139217638

IUPAC(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]
SMILESCC1(C)[C@H]2CCC3(CC(c4ccc(Cl)cc4)=NO3)[C@@H]1C2
InChIInChI=1S/C17H20ClNO/c1-16(2)12-7-8-17(15(16)9-12)10-14(19-20-17)11-3-5-13(18)6-4-11/h3-6,12,15H,7-10H2,1-2H3/t12-,15+,17?/m0/s1
InChIKeyWLHZADRXKVMWMC-AJAMINHISA-N
MW289.81 g/mol
LogP4.66
Rot. Bonds1

About (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]

(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane] (PubChem CID 139217638) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane].

Molecular Properties

Compound Name(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]
PubChem CID139217638
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]
SMILESCC1(C)[C@H]2CCC3(CC(c4ccc(Cl)cc4)=NO3)[C@@H]1C2
InChIInChI=1S/C17H20ClNO/c1-16(2)12-7-8-17(15(16)9-12)10-14(19-20-17)11-3-5-13(18)6-4-11/h3-6,12,15H,7-10H2,1-2H3/t12-,15+,17?/m0/s1
InChIKeyWLHZADRXKVMWMC-AJAMINHISA-N
XLogP4.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]?
The IUPAC name of (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane] (CID 139217638) is (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane].
What is the SMILES notation for (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]?
The canonical SMILES for (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane] is CC1(C)[C@H]2CCC3(CC(c4ccc(Cl)cc4)=NO3)[C@@H]1C2.
What is the InChIKey of (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]?
The InChIKey is WLHZADRXKVMWMC-AJAMINHISA-N. The full InChI is InChI=1S/C17H20ClNO/c1-16(2)12-7-8-17(15(16)9-12)10-14(19-20-17)11-3-5-13(18)6-4-11/h3-6,12,15H,7-10H2,1-2H3/t12-,15+,17?/m0/s1.
What are the key properties of (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane]?
(1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane] has a molecular weight of 289.81 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-3-(4-chlorophenyl)-6',6'-dimethylspiro[4H-1,2-oxazole-5,2'-bicyclo[3.1.1]heptane] is sourced from PubChem (CID 139217638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).