(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione

C14H18N2O2 — CID 131922882

IUPAC(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione
SMILESCC(C)(C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C14H18N2O2/c1-14(2,3)11-13(18)15-10(12(17)16-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyVRTGYWPVEIVMGK-WDEREUQCSA-N
MW246.31 g/mol
LogP1.39
Rot. Bonds1

About (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione

(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione (PubChem CID 131922882) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione
PubChem CID131922882
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione
SMILESCC(C)(C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C14H18N2O2/c1-14(2,3)11-13(18)15-10(12(17)16-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1
InChIKeyVRTGYWPVEIVMGK-WDEREUQCSA-N
XLogP1.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione (CID 131922882) is (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione is CC(C)(C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione?
The InChIKey is VRTGYWPVEIVMGK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)11-13(18)15-10(12(17)16-11)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione?
(3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-tert-butyl-6-phenylpiperazine-2,5-dione is sourced from PubChem (CID 131922882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).