(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C14H29ClN2O2S — CID 119326955

IUPAC(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(OCCC(C)C)C1.Cl
InChIInChI=1S/C14H28N2O2S.ClH/c1-11(2)5-8-18-12-4-7-16(10-12)14(17)13(15)6-9-19-3;/h11-13H,4-10,15H2,1-3H3;1H/t12?,13-;/m0./s1
InChIKeyZLYIKWOAIWGCTR-ZEDZUCNESA-N
MW324.92 g/mol
LogP2.15
Rot. Bonds8

About (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119326955) has the molecular formula C14H29ClN2O2S and a molecular weight of 324.92 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119326955
Molecular FormulaC14H29ClN2O2S
Molecular Weight324.92 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCC(OCCC(C)C)C1.Cl
InChIInChI=1S/C14H28N2O2S.ClH/c1-11(2)5-8-18-12-4-7-16(10-12)14(17)13(15)6-9-19-3;/h11-13H,4-10,15H2,1-3H3;1H/t12?,13-;/m0./s1
InChIKeyZLYIKWOAIWGCTR-ZEDZUCNESA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.92
LogP ≤ 52.15
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-4-methylsulfanyl-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169174
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2S)-2-amino-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119321396
(2S)-2-amino-3-methyl-1-[4-(3-methylbutoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119296128
(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-4-methylsulfanyl-1-[(1S,6R)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]butan-1-one
CID 124687908
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 119326955) is (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCC(OCCC(C)C)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is ZLYIKWOAIWGCTR-ZEDZUCNESA-N. The full InChI is InChI=1S/C14H28N2O2S.ClH/c1-11(2)5-8-18-12-4-7-16(10-12)14(17)13(15)6-9-19-3;/h11-13H,4-10,15H2,1-3H3;1H/t12?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 324.92 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119326955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).