(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C12H22N2O3 — CID 163859930

IUPAC(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)CCO)NC1=O
InChIInChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t8?,9-,10-/m0/s1
InChIKeyPBPDVGRYZDBSCX-AGROOBSYSA-N
MW242.32 g/mol
LogP0.03
Rot. Bonds5

About (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 163859930) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID163859930
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C(C)CCO)NC1=O
InChIInChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t8?,9-,10-/m0/s1
InChIKeyPBPDVGRYZDBSCX-AGROOBSYSA-N
XLogP0.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 163859930) is (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)[C@H](C(C)CCO)NC1=O.
What is the InChIKey of (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is PBPDVGRYZDBSCX-AGROOBSYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t8?,9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(4-hydroxybutan-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 163859930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).