3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid

C16H22N2O5 — CID 120699282

IUPAC3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cccc(=O)n2C)(C(=O)O)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-5-23-11-9-16(14(21)22,15(11,2)3)17-13(20)10-7-6-8-12(19)18(10)4/h6-8,11H,5,9H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyNTCBXWZBKRNULP-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.77
Rot. Bonds5

About 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120699282) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120699282
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cccc(=O)n2C)(C(=O)O)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-5-23-11-9-16(14(21)22,15(11,2)3)17-13(20)10-7-6-8-12(19)18(10)4/h6-8,11H,5,9H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyNTCBXWZBKRNULP-UHFFFAOYSA-N
XLogP0.77
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120699282) is 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cccc(=O)n2C)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is NTCBXWZBKRNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-23-11-9-16(14(21)22,15(11,2)3)17-13(20)10-7-6-8-12(19)18(10)4/h6-8,11H,5,9H2,1-4H3,(H,17,20)(H,21,22).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).