1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

C9H19ClN2OS — CID 119413508

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCCCC(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-13-6-2-3-9(12)11-5-4-8(10)7-11;/h8H,2-7,10H2,1H3;1H/t8-;/m1./s1
InChIKeyBRUFQPGMXDHPGS-DDWIOCJRSA-N
MW238.78 g/mol
LogP1.11
Rot. Bonds4

About 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119413508) has the molecular formula C9H19ClN2OS and a molecular weight of 238.78 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119413508
Molecular FormulaC9H19ClN2OS
Molecular Weight238.78 g/mol
Exact Mass238.09
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCCCC(=O)N1CC[C@@H](N)C1.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-13-6-2-3-9(12)11-5-4-8(10)7-11;/h8H,2-7,10H2,1H3;1H/t8-;/m1./s1
InChIKeyBRUFQPGMXDHPGS-DDWIOCJRSA-N
XLogP1.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-[(3R)-3-aminopyrrolidin-1-yl]pentan-1-one
CID 81469401
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541
1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
CID 119413529
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
5-[(3R)-3-aminopyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119412942
1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119517668
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
dimethyl [(3R)-1-(4-methylsulfanylbutanoyl)pyrrolidin-3-yl] phosphite;ethane
CID 144742537
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119410118

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride (CID 119413508) is 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is CSCCCC(=O)N1CC[C@@H](N)C1.Cl.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is BRUFQPGMXDHPGS-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H18N2OS.ClH/c1-13-6-2-3-9(12)11-5-4-8(10)7-11;/h8H,2-7,10H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 238.78 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119413508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).