(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione

C12H16N4O2 — CID 46868484

IUPAC(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
SMILESCC[C@H](C)[C@H]1NC(=O)/C(=C/c2cnc[nH]2)NC1=O
InChIInChI=1S/C12H16N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-4-/t7-,10+/m0/s1
InChIKeyNDEACPULNGPFLX-RVAOVDKHSA-N
MW248.29 g/mol
LogP0.41
Rot. Bonds3

About (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione

(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione (PubChem CID 46868484) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
PubChem CID46868484
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
SMILESCC[C@H](C)[C@H]1NC(=O)/C(=C/c2cnc[nH]2)NC1=O
InChIInChI=1S/C12H16N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-4-/t7-,10+/m0/s1
InChIKeyNDEACPULNGPFLX-RVAOVDKHSA-N
XLogP0.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione (CID 46868484) is (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione is CC[C@H](C)[C@H]1NC(=O)/C(=C/c2cnc[nH]2)NC1=O.
What is the InChIKey of (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione?
The InChIKey is NDEACPULNGPFLX-RVAOVDKHSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-7(2)10-12(18)15-9(11(17)16-10)4-8-5-13-6-14-8/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/b9-4-/t7-,10+/m0/s1.
What are the key properties of (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione?
(3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione has a molecular weight of 248.29 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6Z)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 46868484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).