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

C16H22N2O4 — CID 54597430

IUPAC(3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCO[C@]1(CC(C)C)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m0/s1
InChIKeyNDEDJEICWCDGNY-HOTGVXAUSA-N
MW306.36 g/mol
LogP0.55
Rot. Bonds5

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

(3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 54597430) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID54597430
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCO[C@]1(CC(C)C)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O
InChIInChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m0/s1
InChIKeyNDEDJEICWCDGNY-HOTGVXAUSA-N
XLogP0.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione (CID 54597430) is (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione is CO[C@]1(CC(C)C)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is NDEDJEICWCDGNY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 306.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 54597430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).