(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione

C12H14N2O3 — CID 12072107

IUPAC(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
InChIKeyMFUNIDMQFPXVGU-XVKPBYJWSA-N
MW234.25 g/mol
LogP-0.06
Rot. Bonds2

About (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione

(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione (PubChem CID 12072107) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione
PubChem CID12072107
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1
InChIKeyMFUNIDMQFPXVGU-XVKPBYJWSA-N
XLogP-0.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.06
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-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione (CID 12072107) is (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione is C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is MFUNIDMQFPXVGU-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1.
What are the key properties of (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione?
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 234.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 12072107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).