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

C15H17NO3 — CID 15271140

IUPAC[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCN(C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H17NO3/c1-11-14(19-12(2)17)9-6-10-16(11)15(18)13-7-4-3-5-8-13/h3-9,11,14H,10H2,1-2H3/t11-,14+/m0/s1
InChIKeyGOLYPSDUALDFDB-SMDDNHRTSA-N
MW259.31 g/mol
LogP2.02
Rot. Bonds2

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

[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate (PubChem CID 15271140) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
PubChem CID15271140
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCN(C(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C15H17NO3/c1-11-14(19-12(2)17)9-6-10-16(11)15(18)13-7-4-3-5-8-13/h3-9,11,14H,10H2,1-2H3/t11-,14+/m0/s1
InChIKeyGOLYPSDUALDFDB-SMDDNHRTSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate (CID 15271140) is [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate is CC(=O)O[C@@H]1C=CCN(C(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate?
The InChIKey is GOLYPSDUALDFDB-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-14(19-12(2)17)9-6-10-16(11)15(18)13-7-4-3-5-8-13/h3-9,11,14H,10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate?
[(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate has a molecular weight of 259.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-benzoyl-2-methyl-3,6-dihydro-2H-pyridin-3-yl] acetate is sourced from PubChem (CID 15271140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).