(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione

C9H14N2O2 — CID 10655016

IUPAC(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=C1\NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h4-6H,1-3H3,(H,10,13)(H,11,12)/b7-4-/t6-/m0/s1
InChIKeyCMAZZORFNVWTEF-BBEKVSQQSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds1

About (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione

(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 10655016) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID10655016
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(C)/C=C1\NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h4-6H,1-3H3,(H,10,13)(H,11,12)/b7-4-/t6-/m0/s1
InChIKeyCMAZZORFNVWTEF-BBEKVSQQSA-N
XLogP0.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione (CID 10655016) is (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione is CC(C)/C=C1\NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is CMAZZORFNVWTEF-BBEKVSQQSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h4-6H,1-3H3,(H,10,13)(H,11,12)/b7-4-/t6-/m0/s1.
What are the key properties of (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione?
(3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-methyl-6-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 10655016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).