(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one

C21H31NO3 — CID 170373663

IUPAC(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one
SMILESCCC[C@H](CO)C(=O)N1CCC2(CC1)CC(Oc1ccc(C)cc1)C2
InChIInChI=1S/C21H31NO3/c1-3-4-17(15-23)20(24)22-11-9-21(10-12-22)13-19(14-21)25-18-7-5-16(2)6-8-18/h5-8,17,19,23H,3-4,9-15H2,1-2H3/t17-/m1/s1
InChIKeyKDIRZVSHUVKWKU-QGZVFWFLSA-N
MW345.48 g/mol
LogP3.55
Rot. Bonds6

About (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one

(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one (PubChem CID 170373663) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one
PubChem CID170373663
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one
SMILESCCC[C@H](CO)C(=O)N1CCC2(CC1)CC(Oc1ccc(C)cc1)C2
InChIInChI=1S/C21H31NO3/c1-3-4-17(15-23)20(24)22-11-9-21(10-12-22)13-19(14-21)25-18-7-5-16(2)6-8-18/h5-8,17,19,23H,3-4,9-15H2,1-2H3/t17-/m1/s1
InChIKeyKDIRZVSHUVKWKU-QGZVFWFLSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one?
The IUPAC name of (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one (CID 170373663) is (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one?
The canonical SMILES for (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one is CCC[C@H](CO)C(=O)N1CCC2(CC1)CC(Oc1ccc(C)cc1)C2.
What is the InChIKey of (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one?
The InChIKey is KDIRZVSHUVKWKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31NO3/c1-3-4-17(15-23)20(24)22-11-9-21(10-12-22)13-19(14-21)25-18-7-5-16(2)6-8-18/h5-8,17,19,23H,3-4,9-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one?
(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one has a molecular weight of 345.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one is sourced from PubChem (CID 170373663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).