1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid

C12H17NO3 — CID 106316274

IUPAC1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1=CCCN(C(=O)C2(C(=O)O)CCC2)C1
InChIInChI=1S/C12H17NO3/c1-9-4-2-7-13(8-9)10(14)12(11(15)16)5-3-6-12/h4H,2-3,5-8H2,1H3,(H,15,16)
InChIKeySCVCXIBVMBLTOK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.42
Rot. Bonds2

About 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid

1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 106316274) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID106316274
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1=CCCN(C(=O)C2(C(=O)O)CCC2)C1
InChIInChI=1S/C12H17NO3/c1-9-4-2-7-13(8-9)10(14)12(11(15)16)5-3-6-12/h4H,2-3,5-8H2,1H3,(H,15,16)
InChIKeySCVCXIBVMBLTOK-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid (CID 106316274) is 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid is CC1=CCCN(C(=O)C2(C(=O)O)CCC2)C1.
What is the InChIKey of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is SCVCXIBVMBLTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-2-7-13(8-9)10(14)12(11(15)16)5-3-6-12/h4H,2-3,5-8H2,1H3,(H,15,16).
What are the key properties of 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid?
1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106316274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).