(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one

C11H22N2O2S — CID 104906949

IUPAC(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOC1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C11H22N2O2S/c1-15-9-3-6-13(7-4-9)11(14)10(12)5-8-16-2/h9-10H,3-8,12H2,1-2H3/t10-/m1/s1
InChIKeyRXVBWWXYGXYSEH-SNVBAGLBSA-N
MW246.38 g/mol
LogP0.70
Rot. Bonds5

About (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 104906949) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID104906949
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOC1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C11H22N2O2S/c1-15-9-3-6-13(7-4-9)11(14)10(12)5-8-16-2/h9-10H,3-8,12H2,1-2H3/t10-/m1/s1
InChIKeyRXVBWWXYGXYSEH-SNVBAGLBSA-N
XLogP0.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)butan-1-one
CID 79025055
2-amino-1-(4-methoxypiperidin-1-yl)butan-1-one
CID 43649581
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one (CID 104906949) is (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one is COC1CCN(C(=O)[C@H](N)CCSC)CC1.
What is the InChIKey of (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is RXVBWWXYGXYSEH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-15-9-3-6-13(7-4-9)11(14)10(12)5-8-16-2/h9-10H,3-8,12H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104906949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).