(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

C21H28FNO3 — CID 170374204

IUPAC(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCC[C@H](CO)C(=O)N1CC2(CCC(Oc3ccc(F)c(C4CC4)c3)C2)C1
InChIInChI=1S/C21H28FNO3/c1-2-14(11-24)20(25)23-12-21(13-23)8-7-17(10-21)26-16-5-6-19(22)18(9-16)15-3-4-15/h5-6,9,14-15,17,24H,2-4,7-8,10-13H2,1H3/t14-,17?/m1/s1
InChIKeyXAQCUQHFOXXXQF-XPCCGILXSA-N
MW361.46 g/mol
LogP3.48
Rot. Bonds6

About (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one

(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (PubChem CID 170374204) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
PubChem CID170374204
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
SMILESCC[C@H](CO)C(=O)N1CC2(CCC(Oc3ccc(F)c(C4CC4)c3)C2)C1
InChIInChI=1S/C21H28FNO3/c1-2-14(11-24)20(25)23-12-21(13-23)8-7-17(10-21)26-16-5-6-19(22)18(9-16)15-3-4-15/h5-6,9,14-15,17,24H,2-4,7-8,10-13H2,1H3/t14-,17?/m1/s1
InChIKeyXAQCUQHFOXXXQF-XPCCGILXSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one with MolForge

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Related Compounds

(2R)-1-[6-[(3-cyclopropylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one
CID 170372985
(2R)-2-(hydroxymethyl)-1-[7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonan-2-yl]butan-1-one
CID 170374482
(2R)-2-(hydroxymethyl)-1-[2-(4-methylphenoxy)-7-azaspiro[3.5]nonan-7-yl]pentan-1-one
CID 170373663
(2R)-2-(hydroxymethyl)-1-[7-(2-propan-2-ylphenoxy)-2-azaspiro[3.5]nonan-2-yl]pentan-1-one
CID 170373767
(2R)-1-[3-(3-tert-butylphenyl)-8-azaspiro[4.5]decan-8-yl]-2-(hydroxymethyl)butan-1-one
CID 170371825
3-(3,4-difluorophenoxy)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79648140
1-amino-3-(3,4-difluorophenoxy)cyclopentane-1-carboxamide
CID 79649166
methyl N-[(2R)-2-[6-(3-cyclobutylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]butyl]carbamate
CID 175627851
[3-(3-fluoro-4-methylphenoxy)-1-(propylamino)cyclopentyl]methanol
CID 107171546
[7-(2,3-difluoro-5-methoxyphenyl)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 164710176
(2S)-1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-ethoxypropan-1-one
CID 124507229
ethyl 1-amino-3-(3,5-difluorophenoxy)cyclopentane-1-carboxylate
CID 79649248

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The IUPAC name of (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one (CID 170374204) is (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one.
What is the SMILES notation for (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The canonical SMILES for (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is CC[C@H](CO)C(=O)N1CC2(CCC(Oc3ccc(F)c(C4CC4)c3)C2)C1.
What is the InChIKey of (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
The InChIKey is XAQCUQHFOXXXQF-XPCCGILXSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-2-14(11-24)20(25)23-12-21(13-23)8-7-17(10-21)26-16-5-6-19(22)18(9-16)15-3-4-15/h5-6,9,14-15,17,24H,2-4,7-8,10-13H2,1H3/t14-,17?/m1/s1.
What are the key properties of (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one?
(2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one has a molecular weight of 361.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-(3-cyclopropyl-4-fluorophenoxy)-2-azaspiro[3.4]octan-2-yl]-2-(hydroxymethyl)butan-1-one is sourced from PubChem (CID 170374204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).