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

C10H18N2O — CID 104921248

IUPAC(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H18N2O/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7,11H2,1-2H3/t9-/m0/s1
InChIKeyMCNIRTULOXNUOX-VIFPVBQESA-N
MW182.27 g/mol
LogP0.90
Rot. Bonds2

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

(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 104921248) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID104921248
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C10H18N2O/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7,11H2,1-2H3/t9-/m0/s1
InChIKeyMCNIRTULOXNUOX-VIFPVBQESA-N
XLogP0.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-1-(5,6-dihydropyridin-1(2H)-yl)-3-methylpentan-1-one
CID 10774283
2-Amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methyl-pentan-1-one
CID 44364213
2,6-Diamino-1-(3,6-dihydro-2H-pyridin-1-yl)-hexan-1-one
CID 44364231
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylpent-2-enamide
CID 72154971
(E)-N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylpent-2-enamide
CID 133576086
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308
(2R)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930309
(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930310
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930312
(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
CID 104930314
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 104921248) is (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is CC[C@H](N)C(=O)N1CC=C(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is MCNIRTULOXNUOX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-9(11)10(13)12-6-4-8(2)5-7-12/h4,9H,3,5-7,11H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 104921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).