(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one

C22H31NO2 — CID 170372365

IUPAC(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)N1CC2(CC(Cc3cccc(C4CC4)c3C)C2)C1
InChIInChI=1S/C22H31NO2/c1-3-17(12-24)21(25)23-13-22(14-23)10-16(11-22)9-19-5-4-6-20(15(19)2)18-7-8-18/h4-6,16-18,24H,3,7-14H2,1-2H3
InChIKeyTWNGWPZBOOHRMV-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.67
Rot. Bonds6

About (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170372365) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
PubChem CID170372365
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCCC(CO)C(=O)N1CC2(CC(Cc3cccc(C4CC4)c3C)C2)C1
InChIInChI=1S/C22H31NO2/c1-3-17(12-24)21(25)23-13-22(14-23)10-16(11-22)9-19-5-4-6-20(15(19)2)18-7-8-18/h4-6,16-18,24H,3,7-14H2,1-2H3
InChIKeyTWNGWPZBOOHRMV-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[6-[(2-ethylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170372423
(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170373269
(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170372985
(2R)-2-(hydroxymethyl)-1-[(6R)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octan-2-yl]butan-1-one
CID 170372655
(2R)-1-[7-[(5-cyclopropyl-2-pyridinyl)oxy]-2-azaspiro[3.5]nonan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170374502
(2R)-1-[6-(4-chloro-3-methoxyphenyl)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170371997
methyl N-[(2R)-2-[6-(3-cyclobutylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]butyl]carbamate
CID 175627851
(2R)-2-(hydroxymethyl)-1-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 170374482
(2R)-1-[3-(3-tert-butylphenyl)-8-azaspiro[4.5]decan-8-yl]-2-(hydroxymethyl)butan-1-one
CID 170371825
2-chloro-N-[(3-cyclopropyl-2-methylphenyl)methyl]acetamide
CID 166430876
[3-(1-ethylpiperidin-4-yl)-2-methylphenyl]methanesulfinic acid
CID 174525969
6-[(2-cyclopropyl-3-methylphenyl)methyl]-2-azaspiro[3.3]heptane
CID 175711468

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The IUPAC name of (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170372365) is (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one is CCC(CO)C(=O)N1CC2(CC(Cc3cccc(C4CC4)c3C)C2)C1.
What is the InChIKey of (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
The InChIKey is TWNGWPZBOOHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-17(12-24)21(25)23-13-22(14-23)10-16(11-22)9-19-5-4-6-20(15(19)2)18-7-8-18/h4-6,16-18,24H,3,7-14H2,1-2H3.
What are the key properties of (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one?
(2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 341.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[(3-cyclopropyl-2-methylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170372365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).