1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

C15H21NO4 — CID 11514654

IUPAC1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C)=C1
InChIInChI=1S/C15H21NO4/c1-11-10-16(14(19)20-2)9-6-12(11)15(13(17)18)7-4-3-5-8-15/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyBHESCXWBUSNTKK-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.14
Rot. Bonds2

About 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 11514654) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
PubChem CID11514654
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C)=C1
InChIInChI=1S/C15H21NO4/c1-11-10-16(14(19)20-2)9-6-12(11)15(13(17)18)7-4-3-5-8-15/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyBHESCXWBUSNTKK-UHFFFAOYSA-N
XLogP3.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (CID 11514654) is 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is COC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(C)=C1.
What is the InChIKey of 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is BHESCXWBUSNTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-10-16(14(19)20-2)9-6-12(11)15(13(17)18)7-4-3-5-8-15/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycarbonyl-3-methyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11514654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).