(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione

C9H16N2O2 — CID 139599839

IUPAC(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione
SMILESCCCC[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C9H16N2O2/c1-3-4-5-7-9(13)10-6(2)8(12)11-7/h6-7H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeySHYWDFCZXCPLHM-BQBZGAKWSA-N
MW184.24 g/mol
LogP0.18
Rot. Bonds3

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

(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione (PubChem CID 139599839) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione
PubChem CID139599839
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione
SMILESCCCC[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C9H16N2O2/c1-3-4-5-7-9(13)10-6(2)8(12)11-7/h6-7H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
InChIKeySHYWDFCZXCPLHM-BQBZGAKWSA-N
XLogP0.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione (CID 139599839) is (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione is CCCC[C@@H]1NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione?
The InChIKey is SHYWDFCZXCPLHM-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-4-5-7-9(13)10-6(2)8(12)11-7/h6-7H,3-5H2,1-2H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione?
(3S,6S)-3-butyl-6-methylpiperazine-2,5-dione has a molecular weight of 184.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-butyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 139599839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).