(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione

C9H14N2O2 — CID 10375075

IUPAC(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBTRFIVPVBRRXKJ-ZETCQYMHSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds2

About (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione

(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 10375075) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID10375075
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBTRFIVPVBRRXKJ-ZETCQYMHSA-N
XLogP0.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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 (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione (CID 10375075) is (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione is C=C1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is BTRFIVPVBRRXKJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1.
What are the key properties of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 10375075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).