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

C12H22N2O2 — CID 104921252

IUPAC(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCOCC1=CCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-9(2)11(13)12(15)14-6-4-10(5-7-14)8-16-3/h4,9,11H,5-8,13H2,1-3H3/t11-/m0/s1
InChIKeyVUBUHKOGPPFHAE-NSHDSACASA-N
MW226.32 g/mol
LogP0.77
Rot. Bonds4

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

(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (PubChem CID 104921252) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
PubChem CID104921252
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCOCC1=CCN(C(=O)[C@@H](N)C(C)C)CC1
InChIInChI=1S/C12H22N2O2/c1-9(2)11(13)12(15)14-6-4-10(5-7-14)8-16-3/h4,9,11H,5-8,13H2,1-3H3/t11-/m0/s1
InChIKeyVUBUHKOGPPFHAE-NSHDSACASA-N
XLogP0.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

2-amino-3,3,3-trifluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 113581445
(2S)-N-[(2S)-1-[[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 58669385
2-(chloroamino)-N-[(E)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
CID 87065238
2-(chloroamino)-N-[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
CID 89938919
(2S)-N-[(2S)-1-[[(3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-(methylamino)butanamide
CID 90874775
(2S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 104921223
(2S)-2-amino-3-methyl-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 106313849
(2S)-2-(chloroamino)-N-[(E,3S)-6-methoxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethylbutanamide
CID 117782262
(2S)-2-amino-N-[(E,3S)-6-ethoxy-2,5-dimethylhex-4-en-3-yl]-N,3-dimethylbutanamide
CID 143023877
(2R)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 104921231
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 104921251
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylsulfanylbutan-1-one
CID 104921254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (CID 104921252) is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one is COCC1=CCN(C(=O)[C@@H](N)C(C)C)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The InChIKey is VUBUHKOGPPFHAE-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(2)11(13)12(15)14-6-4-10(5-7-14)8-16-3/h4,9,11H,5-8,13H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.77, 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]-3-methylbutan-1-one is sourced from PubChem (CID 104921252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).