(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione

C17H24N2O4 — CID 54597488

IUPAC(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCO[C@]1(Cc2ccccc2)NC(=O)[C@](CC(C)C)(OC)NC1=O
InChIInChI=1S/C17H24N2O4/c1-12(2)10-16(22-3)14(20)19-17(23-4,15(21)18-16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t16-,17-/m0/s1
InChIKeyBMACKMSINBGRRE-IRXDYDNUSA-N
MW320.39 g/mol
LogP1.21
Rot. Bonds6

About (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione

(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 54597488) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID54597488
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCO[C@]1(Cc2ccccc2)NC(=O)[C@](CC(C)C)(OC)NC1=O
InChIInChI=1S/C17H24N2O4/c1-12(2)10-16(22-3)14(20)19-17(23-4,15(21)18-16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t16-,17-/m0/s1
InChIKeyBMACKMSINBGRRE-IRXDYDNUSA-N
XLogP1.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione (CID 54597488) is (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione is CO[C@]1(Cc2ccccc2)NC(=O)[C@](CC(C)C)(OC)NC1=O.
What is the InChIKey of (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is BMACKMSINBGRRE-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)10-16(22-3)14(20)19-17(23-4,15(21)18-16)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t16-,17-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 320.39 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-3,6-dimethoxy-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 54597488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).