(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one

C10H20N2O2S — CID 103532899

IUPAC(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOC1CCN(C(=O)[C@H](N)CCSC)C1
InChIInChI=1S/C10H20N2O2S/c1-14-8-3-5-12(7-8)10(13)9(11)4-6-15-2/h8-9H,3-7,11H2,1-2H3/t8?,9-/m1/s1
InChIKeyAHZWZFHJGAEHEF-YGPZHTELSA-N
MW232.35 g/mol
LogP0.31
Rot. Bonds5

About (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 103532899) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID103532899
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOC1CCN(C(=O)[C@H](N)CCSC)C1
InChIInChI=1S/C10H20N2O2S/c1-14-8-3-5-12(7-8)10(13)9(11)4-6-15-2/h8-9H,3-7,11H2,1-2H3/t8?,9-/m1/s1
InChIKeyAHZWZFHJGAEHEF-YGPZHTELSA-N
XLogP0.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119326955
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
(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-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
(2S)-2-amino-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2S)-2-amino-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
CID 124687908
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (CID 103532899) is (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is COC1CCN(C(=O)[C@H](N)CCSC)C1.
What is the InChIKey of (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is AHZWZFHJGAEHEF-YGPZHTELSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-14-8-3-5-12(7-8)10(13)9(11)4-6-15-2/h8-9H,3-7,11H2,1-2H3/t8?,9-/m1/s1.
What are the key properties of (2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 232.35 g/mol, XLogP of 0.31, 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-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 103532899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).