(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C11H20N2O2 — CID 104921275

IUPAC(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H20N2O2/c1-3-10(12)11(14)13-6-4-9(5-7-13)8-15-2/h4,10H,3,5-8,12H2,1-2H3/t10-/m0/s1
InChIKeyDPTSOULHDNLOGL-JTQLQIEISA-N
MW212.29 g/mol
LogP0.53
Rot. Bonds4

About (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 104921275) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID104921275
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H20N2O2/c1-3-10(12)11(14)13-6-4-9(5-7-13)8-15-2/h4,10H,3,5-8,12H2,1-2H3/t10-/m0/s1
InChIKeyDPTSOULHDNLOGL-JTQLQIEISA-N
XLogP0.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114409760
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 104921259
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107036253
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114409811
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798
1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107036252
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpentan-1-one
CID 114409771
N-tert-butyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401800
2-(2-aminoethoxy)-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114409715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 104921275) is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is DPTSOULHDNLOGL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-10(12)11(14)13-6-4-9(5-7-13)8-15-2/h4,10H,3,5-8,12H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 104921275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).