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

C13H13NO3 — CID 10681020

IUPAC[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate
SMILESO=C1C=CC[C@@H](COC(=O)c2ccccc2)N1
InChIInChI=1S/C13H13NO3/c15-12-8-4-7-11(14-12)9-17-13(16)10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,14,15)/t11-/m0/s1
InChIKeyAQUBADICNKPVKJ-NSHDSACASA-N
MW231.25 g/mol
LogP1.29
Rot. Bonds3

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

[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate (PubChem CID 10681020) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate
PubChem CID10681020
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate
SMILESO=C1C=CC[C@@H](COC(=O)c2ccccc2)N1
InChIInChI=1S/C13H13NO3/c15-12-8-4-7-11(14-12)9-17-13(16)10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,14,15)/t11-/m0/s1
InChIKeyAQUBADICNKPVKJ-NSHDSACASA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate?
The IUPAC name of [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate (CID 10681020) is [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate is O=C1C=CC[C@@H](COC(=O)c2ccccc2)N1.
What is the InChIKey of [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate?
The InChIKey is AQUBADICNKPVKJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-8-4-7-11(14-12)9-17-13(16)10-5-2-1-3-6-10/h1-6,8,11H,7,9H2,(H,14,15)/t11-/m0/s1.
What are the key properties of [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate?
[(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate has a molecular weight of 231.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-oxo-2,3-dihydro-1H-pyridin-2-yl]methyl benzoate is sourced from PubChem (CID 10681020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).