(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione

C11H18N2O2 — CID 10512645

IUPAC(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCN1CC(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C11H18N2O2/c1-4-5-13-7-10(14)12-9(11(13)15)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,12,14)/t9-/m0/s1
InChIKeyJTMLRERGOVLZEN-VIFPVBQESA-N
MW210.28 g/mol
LogP0.55
Rot. Bonds4

About (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione

(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 10512645) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione
PubChem CID10512645
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCN1CC(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C11H18N2O2/c1-4-5-13-7-10(14)12-9(11(13)15)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,12,14)/t9-/m0/s1
InChIKeyJTMLRERGOVLZEN-VIFPVBQESA-N
XLogP0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione (CID 10512645) is (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione is C=CCN1CC(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is JTMLRERGOVLZEN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-13-7-10(14)12-9(11(13)15)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,12,14)/t9-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione?
(3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 210.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 10512645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).