(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane

C20H31NO2 — CID 135109208

IUPAC(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(CCOc1cccc(C)c1C)C2
InChIInChI=1S/C20H31NO2/c1-16-7-4-8-18(17(16)2)23-14-13-21-12-6-11-20(15-21)10-5-9-19(20)22-3/h4,7-8,19H,5-6,9-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyPKSGEJPWOWWVTL-WOJBJXKFSA-N
MW317.47 g/mol
LogP3.96
Rot. Bonds5

About (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane

(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane (PubChem CID 135109208) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane
PubChem CID135109208
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane
SMILESCO[C@@H]1CCC[C@]12CCCN(CCOc1cccc(C)c1C)C2
InChIInChI=1S/C20H31NO2/c1-16-7-4-8-18(17(16)2)23-14-13-21-12-6-11-20(15-21)10-5-9-19(20)22-3/h4,7-8,19H,5-6,9-15H2,1-3H3/t19-,20-/m1/s1
InChIKeyPKSGEJPWOWWVTL-WOJBJXKFSA-N
XLogP3.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane?
The IUPAC name of (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane (CID 135109208) is (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane.
What is the SMILES notation for (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane?
The canonical SMILES for (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane is CO[C@@H]1CCC[C@]12CCCN(CCOc1cccc(C)c1C)C2.
What is the InChIKey of (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane?
The InChIKey is PKSGEJPWOWWVTL-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H31NO2/c1-16-7-4-8-18(17(16)2)23-14-13-21-12-6-11-20(15-21)10-5-9-19(20)22-3/h4,7-8,19H,5-6,9-15H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane?
(4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane has a molecular weight of 317.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-[2-(2,3-dimethylphenoxy)ethyl]-4-methoxy-7-azaspiro[4.5]decane is sourced from PubChem (CID 135109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).