2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid

C14H16ClNO4 — CID 68931598

IUPAC2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-3-9(2)20-14(19)10(13(17)18)8-16-12-7-5-4-6-11(12)15/h4-9,16H,3H2,1-2H3,(H,17,18)
InChIKeyTUBRMJSTJIVLJF-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.06
Rot. Bonds6

About 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid (PubChem CID 68931598) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
PubChem CID68931598
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-3-9(2)20-14(19)10(13(17)18)8-16-12-7-5-4-6-11(12)15/h4-9,16H,3H2,1-2H3,(H,17,18)
InChIKeyTUBRMJSTJIVLJF-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid (CID 68931598) is 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid?
The InChIKey is TUBRMJSTJIVLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-9(2)20-14(19)10(13(17)18)8-16-12-7-5-4-6-11(12)15/h4-9,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid is sourced from PubChem (CID 68931598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).