[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone

C21H23ClN2O3 — CID 110141985

IUPAC[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(Cl)c4)CO3)C2)n1
InChIInChI=1S/C21H23ClN2O3/c1-15-5-2-8-19(23-15)20(25)24-10-4-9-21(14-24)12-18(13-26-21)27-17-7-3-6-16(22)11-17/h2-3,5-8,11,18H,4,9-10,12-14H2,1H3/t18-,21-/m1/s1
InChIKeyZOFKIGPTEMUSNB-WIYYLYMNSA-N
MW386.88 g/mol
LogP3.89
Rot. Bonds3

About [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone

[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone (PubChem CID 110141985) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
PubChem CID110141985
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone
SMILESCc1cccc(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(Cl)c4)CO3)C2)n1
InChIInChI=1S/C21H23ClN2O3/c1-15-5-2-8-19(23-15)20(25)24-10-4-9-21(14-24)12-18(13-26-21)27-17-7-3-6-16(22)11-17/h2-3,5-8,11,18H,4,9-10,12-14H2,1H3/t18-,21-/m1/s1
InChIKeyZOFKIGPTEMUSNB-WIYYLYMNSA-N
XLogP3.89
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone (CID 110141985) is [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone is Cc1cccc(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(Cl)c4)CO3)C2)n1.
What is the InChIKey of [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone?
The InChIKey is ZOFKIGPTEMUSNB-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15-5-2-8-19(23-15)20(25)24-10-4-9-21(14-24)12-18(13-26-21)27-17-7-3-6-16(22)11-17/h2-3,5-8,11,18H,4,9-10,12-14H2,1H3/t18-,21-/m1/s1.
What are the key properties of [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone?
[(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone has a molecular weight of 386.88 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(3-chlorophenoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 110141985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).