(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one

C12H22N2O — CID 104921245

IUPAC(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-4-10(3)11(13)12(15)14-7-5-9(2)6-8-14/h5,10-11H,4,6-8,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyKHVDDCYSQWJGHV-QWRGUYRKSA-N
MW210.32 g/mol
LogP1.54
Rot. Bonds3

About (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one

(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one (PubChem CID 104921245) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
PubChem CID104921245
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-4-10(3)11(13)12(15)14-7-5-9(2)6-8-14/h5,10-11H,4,6-8,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyKHVDDCYSQWJGHV-QWRGUYRKSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one (CID 104921245) is (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CC=C(C)CC1.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?
The InChIKey is KHVDDCYSQWJGHV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-10(3)11(13)12(15)14-7-5-9(2)6-8-14/h5,10-11H,4,6-8,13H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one?
(2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one is sourced from PubChem (CID 104921245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).