ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid

C21H26N2O8 — CID 145150631

IUPACethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
SMILESCC.CC(C)OC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C10H11NO4.C9H9NO4.C2H6/c1-6(2)15-10(14)8-5-7(9(12)13)3-4-11-8;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-2/h3-6H,1-2H3,(H,12,13);3-5H,2H2,1H3,(H,11,12);1-2H3
InChIKeyKSIDVTKRZHZUIN-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.33
Rot. Bonds6

About ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid

ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid (PubChem CID 145150631) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
PubChem CID145150631
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Nameethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
SMILESCC.CC(C)OC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C10H11NO4.C9H9NO4.C2H6/c1-6(2)15-10(14)8-5-7(9(12)13)3-4-11-8;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-2/h3-6H,1-2H3,(H,12,13);3-5H,2H2,1H3,(H,11,12);1-2H3
InChIKeyKSIDVTKRZHZUIN-UHFFFAOYSA-N
XLogP3.33
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 158617710
ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
CID 58955791
ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
CID 158019087
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
2-amino-3-(2-ethoxycarbonyl-4-pyridinyl)propanoic acid
CID 90034851
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
2-[cyclopropyl(3-methylpentan-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122055619
ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089625
ethyl 6-(4-ethoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
CID 122554521

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?
The IUPAC name of ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid (CID 145150631) is ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid.
What is the SMILES notation for ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?
The canonical SMILES for ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid is CC.CC(C)OC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?
The InChIKey is KSIDVTKRZHZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C9H9NO4.C2H6/c1-6(2)15-10(14)8-5-7(9(12)13)3-4-11-8;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7;1-2/h3-6H,1-2H3,(H,12,13);3-5H,2H2,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?
ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid is sourced from PubChem (CID 145150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).