(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate

C13H18N2O3 — CID 10354729

IUPAC(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O3/c1-10(9-13(17)18)8-12(16)15-6-4-11(5-7-15)14(2)3/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyFKNUIEVSXQINNM-JTQLQIEISA-N
MW250.30 g/mol
LogP-0.15
Rot. Bonds5

About (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate

(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate (PubChem CID 10354729) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Name(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
PubChem CID10354729
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C13H18N2O3/c1-10(9-13(17)18)8-12(16)15-6-4-11(5-7-15)14(2)3/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyFKNUIEVSXQINNM-JTQLQIEISA-N
XLogP-0.15
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-1-one
CID 139730624
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-5-hydroxypentan-1-one
CID 135023880
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
[(2S)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 10354137
4-(dimethylamino)pyridin-1-ium-1-carboximidate
CID 151112882
4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
(3S)-3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoate
CID 6937101
benzyl 4-(dimethylamino)pyridin-1-ium-1-carboxylate
CID 10661363
[4-(dimethylamino)pyridin-1-ium-1-yl]-naphthalen-1-ylmethanone chloride
CID 10757535
N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8864031

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate?
The IUPAC name of (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate (CID 10354729) is (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate.
What is the SMILES notation for (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate?
The canonical SMILES for (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate is C[C@H](CC(=O)[O-])CC(=O)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate?
The InChIKey is FKNUIEVSXQINNM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(9-13(17)18)8-12(16)15-6-4-11(5-7-15)14(2)3/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate?
(3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate has a molecular weight of 250.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 10354729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).