2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid

C13H19N3O4 — CID 67441123

IUPAC2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccnn1CC)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-4-9(3)20-13(19)10(12(17)18)8-14-11-6-7-15-16(11)5-2/h6-9,14H,4-5H2,1-3H3,(H,17,18)
InChIKeyRTQQGXLOMDLYIK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds7

About 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid

2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid (PubChem CID 67441123) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid
PubChem CID67441123
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CNc1ccnn1CC)C(=O)O
InChIInChI=1S/C13H19N3O4/c1-4-9(3)20-13(19)10(12(17)18)8-14-11-6-7-15-16(11)5-2/h6-9,14H,4-5H2,1-3H3,(H,17,18)
InChIKeyRTQQGXLOMDLYIK-UHFFFAOYSA-N
XLogP1.63
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethylpyrazol-3-yl)amino]prop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid (CID 67441123) is 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid is CCC(C)OC(=O)C(=CNc1ccnn1CC)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid?
The InChIKey is RTQQGXLOMDLYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-9(3)20-13(19)10(12(17)18)8-14-11-6-7-15-16(11)5-2/h6-9,14H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-[(2-ethylpyrazol-3-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 67441123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).