[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate

C11H19NO2 — CID 146627800

IUPAC[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
SMILESCN1CC=C[C@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyUBZJLXOVZLSVSE-VIFPVBQESA-N
MW197.28 g/mol
LogP1.45
Rot. Bonds1

About [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate

[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate (PubChem CID 146627800) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
PubChem CID146627800
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
SMILESCN1CC=C[C@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1
InChIKeyUBZJLXOVZLSVSE-VIFPVBQESA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.45
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 [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate (CID 146627800) is [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate is CN1CC=C[C@H](OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is UBZJLXOVZLSVSE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)10(13)14-9-6-5-7-12(4)8-9/h5-6,9H,7-8H2,1-4H3/t9-/m0/s1.
What are the key properties of [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
[(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 197.28 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).