4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C11H17NO3 — CID 114408018

IUPAC4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-11(2,10(14)15)8-9(13)12-6-4-3-5-7-12/h3-4H,5-8H2,1-2H3,(H,14,15)
InChIKeySYJCPKAWUVVNAA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.28
Rot. Bonds3

About 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 114408018) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID114408018
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-11(2,10(14)15)8-9(13)12-6-4-3-5-7-12/h3-4H,5-8H2,1-2H3,(H,14,15)
InChIKeySYJCPKAWUVVNAA-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 114408018) is 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)N1CC=CCC1)C(=O)O.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SYJCPKAWUVVNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,10(14)15)8-9(13)12-6-4-3-5-7-12/h3-4H,5-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 114408018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).