ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate

C19H19N3O3 — CID 95543421

IUPACethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)c1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(23)13-5-3-4-12(8-13)17-9-15(14-6-7-24-11-14)16(10-20)18(21)22-17/h3-5,8-9,14H,2,6-7,11H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyALMGARKQUHWXJZ-AWEZNQCLSA-N
MW337.38 g/mol
LogP2.88
Rot. Bonds4

About ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate

ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate (PubChem CID 95543421) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate
PubChem CID95543421
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Nameethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)c1
InChIInChI=1S/C19H19N3O3/c1-2-25-19(23)13-5-3-4-12(8-13)17-9-15(14-6-7-24-11-14)16(10-20)18(21)22-17/h3-5,8-9,14H,2,6-7,11H2,1H3,(H2,21,22)/t14-/m0/s1
InChIKeyALMGARKQUHWXJZ-AWEZNQCLSA-N
XLogP2.88
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

ethyl 3-[6-amino-5-cyano-4-[(3S)-oxolan-3-yl]-2-pyridinyl]benzoate
CID 95543419
2-amino-6-(6-methyl-1H-benzimidazol-2-yl)-4-[(3R)-oxolan-3-yl]pyridine-3-carbonitrile
CID 95469054
methyl 3-[2-amino-3-cyano-6-(furan-2-yl)-4-pyridinyl]benzoate
CID 56752371
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709653
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
2-amino-4-[(4R)-2,2-dimethyloxan-4-yl]-6-(4-morpholin-4-ylphenyl)pyridine-3-carbonitrile
CID 95560938

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate?
The IUPAC name of ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate (CID 95543421) is ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate is CCOC(=O)c1cccc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)c1.
What is the InChIKey of ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate?
The InChIKey is ALMGARKQUHWXJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-25-19(23)13-5-3-4-12(8-13)17-9-15(14-6-7-24-11-14)16(10-20)18(21)22-17/h3-5,8-9,14H,2,6-7,11H2,1H3,(H2,21,22)/t14-/m0/s1.
What are the key properties of ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate?
ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-amino-5-cyano-4-[(3R)-oxolan-3-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 95543421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).