[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C17H20N2O4 — CID 8784056

IUPAC[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1CCCCC1=O
InChIInChI=1S/C17H20N2O4/c1-10-12(11(2)19-17(22)13(10)9-18)7-8-16(21)23-15-6-4-3-5-14(15)20/h15H,3-8H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyGNGFEVLPAIAPTG-HNNXBMFYSA-N
MW316.36 g/mol
LogP1.85
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 8784056) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID8784056
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1CCCCC1=O
InChIInChI=1S/C17H20N2O4/c1-10-12(11(2)19-17(22)13(10)9-18)7-8-16(21)23-15-6-4-3-5-14(15)20/h15H,3-8H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyGNGFEVLPAIAPTG-HNNXBMFYSA-N
XLogP1.85
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 8784056) is [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1CCCCC1=O.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is GNGFEVLPAIAPTG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-12(11(2)19-17(22)13(10)9-18)7-8-16(21)23-15-6-4-3-5-14(15)20/h15H,3-8H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
[(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 316.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 8784056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).