3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid

C12H14ClNO4 — CID 118693103

IUPAC3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ncccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-3-7(2)18-12(17)9(11(15)16)10-8(13)5-4-6-14-10/h4-7,9H,3H2,1-2H3,(H,15,16)
InChIKeyNQMQCWYLSNHGBT-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.24
Rot. Bonds5

About 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid

3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid (PubChem CID 118693103) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
PubChem CID118693103
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1ncccc1Cl
InChIInChI=1S/C12H14ClNO4/c1-3-7(2)18-12(17)9(11(15)16)10-8(13)5-4-6-14-10/h4-7,9H,3H2,1-2H3,(H,15,16)
InChIKeyNQMQCWYLSNHGBT-UHFFFAOYSA-N
XLogP2.24
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid (CID 118693103) is 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1ncccc1Cl.
What is the InChIKey of 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid?
The InChIKey is NQMQCWYLSNHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-7(2)18-12(17)9(11(15)16)10-8(13)5-4-6-14-10/h4-7,9H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid?
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 118693103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).