methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate

C16H23ClN2O4 — CID 87825426

IUPACmethyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1ccc(Cl)nc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H23ClN2O4/c1-15(2,3)13(21)19-12-9(7-8-10(17)18-12)11(20)16(4,5)14(22)23-6/h7-8,11,20H,1-6H3,(H,18,19,21)
InChIKeyYUDRDERZLMTRJX-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate

methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 87825426) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate
PubChem CID87825426
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Namemethyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1ccc(Cl)nc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H23ClN2O4/c1-15(2,3)13(21)19-12-9(7-8-10(17)18-12)11(20)16(4,5)14(22)23-6/h7-8,11,20H,1-6H3,(H,18,19,21)
InChIKeyYUDRDERZLMTRJX-UHFFFAOYSA-N
XLogP2.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate (CID 87825426) is methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(O)c1ccc(Cl)nc1NC(=O)C(C)(C)C.
What is the InChIKey of methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is YUDRDERZLMTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-15(2,3)13(21)19-12-9(7-8-10(17)18-12)11(20)16(4,5)14(22)23-6/h7-8,11,20H,1-6H3,(H,18,19,21).
What are the key properties of methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate?
methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 342.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 87825426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).