(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one

C14H27NO2S — CID 124738449

IUPAC(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](S[C@H](C)CO)C(=O)N1CCCC[C@H]1C
InChIInChI=1S/C14H27NO2S/c1-10(2)13(18-12(4)9-16)14(17)15-8-6-5-7-11(15)3/h10-13,16H,5-9H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyQYIZMJDNVNGTKS-JHJVBQTASA-N
MW273.44 g/mol
LogP2.53
Rot. Bonds5

About (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one

(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one (PubChem CID 124738449) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one
PubChem CID124738449
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](S[C@H](C)CO)C(=O)N1CCCC[C@H]1C
InChIInChI=1S/C14H27NO2S/c1-10(2)13(18-12(4)9-16)14(17)15-8-6-5-7-11(15)3/h10-13,16H,5-9H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyQYIZMJDNVNGTKS-JHJVBQTASA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one with MolForge

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Related Compounds

2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
2-methyl-3-(methylamino)-1-(2-methylazepan-1-yl)propan-1-one;hydrochloride
CID 119785159
3-methyl-2-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]butanoic acid
CID 43468436
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one
CID 71898124
(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 7437376
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
1-(2-methylpiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 43130572
3-[cyclopropyl-(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188251
N-butan-2-yl-2-methylpiperidine-1-carboxamide
CID 45366573

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one (CID 124738449) is (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one is CC(C)[C@@H](S[C@H](C)CO)C(=O)N1CCCC[C@H]1C.
What is the InChIKey of (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one?
The InChIKey is QYIZMJDNVNGTKS-JHJVBQTASA-N. The full InChI is InChI=1S/C14H27NO2S/c1-10(2)13(18-12(4)9-16)14(17)15-8-6-5-7-11(15)3/h10-13,16H,5-9H2,1-4H3/t11-,12-,13-/m1/s1.
What are the key properties of (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one?
(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one has a molecular weight of 273.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 124738449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).