(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate

C16H17N3O3 — CID 57031985

IUPAC(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
SMILESCC(C)(Cn1cccc1)C(O)C(=O)Oc1cccc(C#N)n1
InChIInChI=1S/C16H17N3O3/c1-16(2,11-19-8-3-4-9-19)14(20)15(21)22-13-7-5-6-12(10-17)18-13/h3-9,14,20H,11H2,1-2H3
InChIKeySTORYXXHKAIALT-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.75
Rot. Bonds5

About (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate

(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate (PubChem CID 57031985) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Name(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
PubChem CID57031985
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
SMILESCC(C)(Cn1cccc1)C(O)C(=O)Oc1cccc(C#N)n1
InChIInChI=1S/C16H17N3O3/c1-16(2,11-19-8-3-4-9-19)14(20)15(21)22-13-7-5-6-12(10-17)18-13/h3-9,14,20H,11H2,1-2H3
InChIKeySTORYXXHKAIALT-UHFFFAOYSA-N
XLogP1.75
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The IUPAC name of (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate (CID 57031985) is (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate.
What is the SMILES notation for (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The canonical SMILES for (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate is CC(C)(Cn1cccc1)C(O)C(=O)Oc1cccc(C#N)n1.
What is the InChIKey of (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The InChIKey is STORYXXHKAIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2,11-19-8-3-4-9-19)14(20)15(21)22-13-7-5-6-12(10-17)18-13/h3-9,14,20H,11H2,1-2H3.
What are the key properties of (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
(6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate has a molecular weight of 299.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-2-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate is sourced from PubChem (CID 57031985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).