(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione

C16H20N2O2 — CID 171355020

IUPAC(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
SMILESCC(C)CC[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C16H20N2O2/c1-11(2)8-9-13-15(19)18-14(16(20)17-13)10-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,17,20)(H,18,19)/b14-10-/t13-/m0/s1
InChIKeyJFRIPCBXGJWVLS-ODUNQGDFSA-N
MW272.35 g/mol
LogP2.08
Rot. Bonds4

About (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione

(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione (PubChem CID 171355020) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
PubChem CID171355020
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
SMILESCC(C)CC[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C16H20N2O2/c1-11(2)8-9-13-15(19)18-14(16(20)17-13)10-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,17,20)(H,18,19)/b14-10-/t13-/m0/s1
InChIKeyJFRIPCBXGJWVLS-ODUNQGDFSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.08
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,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione (CID 171355020) is (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione is CC(C)CC[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O.
What is the InChIKey of (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione?
The InChIKey is JFRIPCBXGJWVLS-ODUNQGDFSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)8-9-13-15(19)18-14(16(20)17-13)10-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,17,20)(H,18,19)/b14-10-/t13-/m0/s1.
What are the key properties of (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione?
(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione has a molecular weight of 272.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione is sourced from PubChem (CID 171355020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).