2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H30ClNO5 — CID 161213500

IUPAC2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1COCCO1.COc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C13H14ClNO3.C8H16O2/c1-18-12-8-10(14)2-3-11(12)9-4-6-15(7-5-9)13(16)17;1-8(2,3)7-6-9-4-5-10-7/h2-4,8H,5-7H2,1H3,(H,16,17);7H,4-6H2,1-3H3
InChIKeyUWNXRIYYNDPPKQ-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.56
Rot. Bonds2

About 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 161213500) has the molecular formula C21H30ClNO5 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID161213500
Molecular FormulaC21H30ClNO5
Molecular Weight411.93 g/mol
Exact Mass411.18
IUPAC Name2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1COCCO1.COc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C13H14ClNO3.C8H16O2/c1-18-12-8-10(14)2-3-11(12)9-4-6-15(7-5-9)13(16)17;1-8(2,3)7-6-9-4-5-10-7/h2-4,8H,5-7H2,1H3,(H,16,17);7H,4-6H2,1-3H3
InChIKeyUWNXRIYYNDPPKQ-UHFFFAOYSA-N
XLogP4.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 161213500) is 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)C1COCCO1.COc1cc(Cl)ccc1C1=CCN(C(=O)O)CC1.
What is the InChIKey of 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is UWNXRIYYNDPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3.C8H16O2/c1-18-12-8-10(14)2-3-11(12)9-4-6-15(7-5-9)13(16)17;1-8(2,3)7-6-9-4-5-10-7/h2-4,8H,5-7H2,1H3,(H,16,17);7H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 411.93 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-dioxane;4-(4-chloro-2-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 161213500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).