(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione

C9H14N2O2 — CID 124514475

IUPAC(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione
SMILESC/C=C1\NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-4-6-8(12)11-7(5(2)3)9(13)10-6/h4-5,7H,1-3H3,(H,10,13)(H,11,12)/b6-4-/t7-/m1/s1
InChIKeyIXFLEFDZLCPNHB-FXXDRWHHSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds1

About (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione

(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 124514475) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione
PubChem CID124514475
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione
SMILESC/C=C1\NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-4-6-8(12)11-7(5(2)3)9(13)10-6/h4-5,7H,1-3H3,(H,10,13)(H,11,12)/b6-4-/t7-/m1/s1
InChIKeyIXFLEFDZLCPNHB-FXXDRWHHSA-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 (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione (CID 124514475) is (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione is C/C=C1\NC(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is IXFLEFDZLCPNHB-FXXDRWHHSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-6-8(12)11-7(5(2)3)9(13)10-6/h4-5,7H,1-3H3,(H,10,13)(H,11,12)/b6-4-/t7-/m1/s1.
What are the key properties of (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione?
(3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-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 (3Z,6R)-3-ethylidene-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 124514475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).