(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid

C12H18N2O4 — CID 142843776

IUPAC(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid
SMILESC=C[C@H](C(=O)O)N1CCN(CC(C)C)C(=O)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-9(12(17)18)14-6-5-13(7-8(2)3)10(15)11(14)16/h4,8-9H,1,5-7H2,2-3H3,(H,17,18)/t9-/m1/s1
InChIKeyAMQBSTXJXNLJPO-SECBINFHSA-N
MW254.29 g/mol
LogP-0.05
Rot. Bonds5

About (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid

(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid (PubChem CID 142843776) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid
PubChem CID142843776
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid
SMILESC=C[C@H](C(=O)O)N1CCN(CC(C)C)C(=O)C1=O
InChIInChI=1S/C12H18N2O4/c1-4-9(12(17)18)14-6-5-13(7-8(2)3)10(15)11(14)16/h4,8-9H,1,5-7H2,2-3H3,(H,17,18)/t9-/m1/s1
InChIKeyAMQBSTXJXNLJPO-SECBINFHSA-N
XLogP-0.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid?
The IUPAC name of (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid (CID 142843776) is (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid.
What is the SMILES notation for (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid?
The canonical SMILES for (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid is C=C[C@H](C(=O)O)N1CCN(CC(C)C)C(=O)C1=O.
What is the InChIKey of (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid?
The InChIKey is AMQBSTXJXNLJPO-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-9(12(17)18)14-6-5-13(7-8(2)3)10(15)11(14)16/h4,8-9H,1,5-7H2,2-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid?
(2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-methylpropyl)-2,3-dioxopiperazin-1-yl]but-3-enoic acid is sourced from PubChem (CID 142843776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).