(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one

C15H28N2O — CID 102726137

IUPAC(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H28N2O/c1-3-11(2)14(16)15(18)17-10-6-8-12-7-4-5-9-13(12)17/h11-14H,3-10,16H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyRQYHDLXDKUMISU-DGAVXFQQSA-N
MW252.40 g/mol
LogP2.54
Rot. Bonds3

About (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one

(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one (PubChem CID 102726137) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
PubChem CID102726137
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H28N2O/c1-3-11(2)14(16)15(18)17-10-6-8-12-7-4-5-9-13(12)17/h11-14H,3-10,16H2,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKeyRQYHDLXDKUMISU-DGAVXFQQSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
(2S,3S)-2-amino-3-methyl-1-(2-propylpiperidin-1-yl)pentan-1-one
CID 83052045
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-2-aminobutan-1-one
CID 131107402
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one (CID 102726137) is (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one?
The InChIKey is RQYHDLXDKUMISU-DGAVXFQQSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-11(2)14(16)15(18)17-10-6-8-12-7-4-5-9-13(12)17/h11-14H,3-10,16H2,1-2H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one?
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one is sourced from PubChem (CID 102726137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).