4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

C12H19N3O4 — CID 61477511

IUPAC4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CN1CCCC1)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(8-15-6-2-3-7-15)13-12(19)14-10(16)4-5-11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyAYEWONUFQDUFHV-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.06
Rot. Bonds5

About 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (PubChem CID 61477511) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
PubChem CID61477511
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(CN1CCCC1)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(8-15-6-2-3-7-15)13-12(19)14-10(16)4-5-11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)(H2,13,14,16,19)
InChIKeyAYEWONUFQDUFHV-UHFFFAOYSA-N
XLogP-0.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (CID 61477511) is 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is CC(CN1CCCC1)NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is AYEWONUFQDUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(8-15-6-2-3-7-15)13-12(19)14-10(16)4-5-11(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 61477511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).