(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid

C21H24N2O9 — CID 15004130

IUPAC(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
SMILESCCC(=O)OCOC(=O)C1=C(C)N(COC)C(C)=C(C(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O9/c1-5-16(24)31-11-32-21(27)18-13(3)22(10-30-4)12(2)17(20(25)26)19(18)14-7-6-8-15(9-14)23(28)29/h6-9,19H,5,10-11H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyOLZPWLSSGHWDBP-IBGZPJMESA-N
MW448.43 g/mol
LogP2.68
Rot. Bonds9

About (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid

(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid (PubChem CID 15004130) has the molecular formula C21H24N2O9 and a molecular weight of 448.43 g/mol. Its IUPAC name is (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
PubChem CID15004130
Molecular FormulaC21H24N2O9
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Name(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid
SMILESCCC(=O)OCOC(=O)C1=C(C)N(COC)C(C)=C(C(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O9/c1-5-16(24)31-11-32-21(27)18-13(3)22(10-30-4)12(2)17(20(25)26)19(18)14-7-6-8-15(9-14)23(28)29/h6-9,19H,5,10-11H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyOLZPWLSSGHWDBP-IBGZPJMESA-N
XLogP2.68
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
(4R)-1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602969
1-(ethoxymethyl)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 12602968
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4S)-1-(ethoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 54430113
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-[(E)-1-propanoyloxyprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 21437219
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
1-[3-(4-hydroxyphenyl)prop-2-ynyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 67944176
diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(2-pyrrolidin-1-ylethyl)-4H-pyridine-3,5-dicarboxylate
CID 12529081
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
1-[3-[ethyl(1-hydroxyethyl)amino]propyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 141216790
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid (CID 15004130) is (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid is CCC(=O)OCOC(=O)C1=C(C)N(COC)C(C)=C(C(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is OLZPWLSSGHWDBP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O9/c1-5-16(24)31-11-32-21(27)18-13(3)22(10-30-4)12(2)17(20(25)26)19(18)14-7-6-8-15(9-14)23(28)29/h6-9,19H,5,10-11H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid?
(4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-5-(propanoyloxymethoxycarbonyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 15004130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).