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

C15H28N2OS — CID 104907803

IUPAC(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C15H28N2OS/c1-19-11-9-13(16)15(18)17-10-5-8-14(17)12-6-3-2-4-7-12/h12-14H,2-11,16H2,1H3/t13-,14?/m1/s1
InChIKeyUAXYVGFFZPYQOF-KWCCSABGSA-N
MW284.47 g/mol
LogP2.64
Rot. Bonds5

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

(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 104907803) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID104907803
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C15H28N2OS/c1-19-11-9-13(16)15(18)17-10-5-8-14(17)12-6-3-2-4-7-12/h12-14H,2-11,16H2,1H3/t13-,14?/m1/s1
InChIKeyUAXYVGFFZPYQOF-KWCCSABGSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one (CID 104907803) is (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is UAXYVGFFZPYQOF-KWCCSABGSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-19-11-9-13(16)15(18)17-10-5-8-14(17)12-6-3-2-4-7-12/h12-14H,2-11,16H2,1H3/t13-,14?/m1/s1.
What are the key properties of (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 284.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104907803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).