(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one

C13H24N2OS — CID 104908618

IUPAC(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H24N2OS/c1-17-9-7-11(14)13(16)15-8-3-5-10-4-2-6-12(10)15/h10-12H,2-9,14H2,1H3/t10?,11-,12?/m1/s1
InChIKeyVIUVMTNTLJXTAL-MOENNCHZSA-N
MW256.41 g/mol
LogP1.86
Rot. Bonds4

About (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one

(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one (PubChem CID 104908618) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
PubChem CID104908618
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C13H24N2OS/c1-17-9-7-11(14)13(16)15-8-3-5-10-4-2-6-12(10)15/h10-12H,2-9,14H2,1H3/t10?,11-,12?/m1/s1
InChIKeyVIUVMTNTLJXTAL-MOENNCHZSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
CID 54233677
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334
(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-aminobutan-1-one
CID 131107402
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-5-methoxypentan-1-one
CID 81089538
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
CID 114085704
ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
CID 104907897

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one (CID 104908618) is (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CCCC2CCCC21.
What is the InChIKey of (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one?
The InChIKey is VIUVMTNTLJXTAL-MOENNCHZSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-17-9-7-11(14)13(16)15-8-3-5-10-4-2-6-12(10)15/h10-12H,2-9,14H2,1H3/t10?,11-,12?/m1/s1.
What are the key properties of (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one?
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one has a molecular weight of 256.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104908618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).