(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate

C15H17IN2O3 — CID 57240635

IUPAC(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
SMILESCC(C)(Cn1cccc1)C(O)C(=O)Oc1cncc(I)c1
InChIInChI=1S/C15H17IN2O3/c1-15(2,10-18-5-3-4-6-18)13(19)14(20)21-12-7-11(16)8-17-9-12/h3-9,13,19H,10H2,1-2H3
InChIKeyOWEGZMKAHVUKIL-UHFFFAOYSA-N
MW400.22 g/mol
LogP2.48
Rot. Bonds5

About (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate

(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate (PubChem CID 57240635) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Name(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
PubChem CID57240635
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Name(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate
SMILESCC(C)(Cn1cccc1)C(O)C(=O)Oc1cncc(I)c1
InChIInChI=1S/C15H17IN2O3/c1-15(2,10-18-5-3-4-6-18)13(19)14(20)21-12-7-11(16)8-17-9-12/h3-9,13,19H,10H2,1-2H3
InChIKeyOWEGZMKAHVUKIL-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The IUPAC name of (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate (CID 57240635) is (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate.
What is the SMILES notation for (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The canonical SMILES for (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate is CC(C)(Cn1cccc1)C(O)C(=O)Oc1cncc(I)c1.
What is the InChIKey of (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
The InChIKey is OWEGZMKAHVUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c1-15(2,10-18-5-3-4-6-18)13(19)14(20)21-12-7-11(16)8-17-9-12/h3-9,13,19H,10H2,1-2H3.
What are the key properties of (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate?
(5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate has a molecular weight of 400.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-3-pyridinyl) 2-hydroxy-3,3-dimethyl-4-pyrrol-1-ylbutanoate is sourced from PubChem (CID 57240635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).