2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid

C13H21NO4 — CID 170554381

IUPAC2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)CC=CC(C)(C(=O)O)N1
InChIInChI=1S/C13H21NO4/c1-11(2,3)18-10(17)13(5)8-6-7-12(4,14-13)9(15)16/h6-7,14H,8H2,1-5H3,(H,15,16)
InChIKeyQSBSDGJYSYXUEL-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.48
Rot. Bonds2

About 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid

2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid (PubChem CID 170554381) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid
PubChem CID170554381
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C)CC=CC(C)(C(=O)O)N1
InChIInChI=1S/C13H21NO4/c1-11(2,3)18-10(17)13(5)8-6-7-12(4,14-13)9(15)16/h6-7,14H,8H2,1-5H3,(H,15,16)
InChIKeyQSBSDGJYSYXUEL-UHFFFAOYSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 14189887
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 169101015
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 87233983
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685
(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 175772133
tert-butyl 5-methyl-3-azabicyclo[3.1.1]heptane-1-carboxylate
CID 167717750
tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
CID 151599074

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid?
The IUPAC name of 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid (CID 170554381) is 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid is CC(C)(C)OC(=O)C1(C)CC=CC(C)(C(=O)O)N1.
What is the InChIKey of 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid?
The InChIKey is QSBSDGJYSYXUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-11(2,3)18-10(17)13(5)8-6-7-12(4,14-13)9(15)16/h6-7,14H,8H2,1-5H3,(H,15,16).
What are the key properties of 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid?
2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydropyridine-6-carboxylic acid is sourced from PubChem (CID 170554381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).