(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate

C13H23NO2 — CID 146628721

IUPAC(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)N1CC=CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-8-6-7-11(9-14)16-12(15)13(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyKARMSYXUYHSWIX-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.22
Rot. Bonds2

About (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate

(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate (PubChem CID 146628721) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate
PubChem CID146628721
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)N1CC=CC(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-8-6-7-11(9-14)16-12(15)13(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyKARMSYXUYHSWIX-UHFFFAOYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate (CID 146628721) is (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate is CC(C)N1CC=CC(OC(=O)C(C)(C)C)C1.
What is the InChIKey of (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate?
The InChIKey is KARMSYXUYHSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)14-8-6-7-11(9-14)16-12(15)13(3,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate?
(1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate has a molecular weight of 225.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 146628721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).