(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione

C13H14N2O4 — CID 162868605

IUPAC(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@@](O)(Cc2ccccc2)N(OC)C1=O
InChIInChI=1S/C13H14N2O4/c1-9-11(16)15(19-2)13(18,12(17)14-9)8-10-6-4-3-5-7-10/h3-7,18H,1,8H2,2H3,(H,14,17)/t13-/m0/s1
InChIKeyGQMXXOZWENQDJL-ZDUSSCGKSA-N
MW262.27 g/mol
LogP-0.05
Rot. Bonds3

About (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione

(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione (PubChem CID 162868605) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione
PubChem CID162868605
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@@](O)(Cc2ccccc2)N(OC)C1=O
InChIInChI=1S/C13H14N2O4/c1-9-11(16)15(19-2)13(18,12(17)14-9)8-10-6-4-3-5-7-10/h3-7,18H,1,8H2,2H3,(H,14,17)/t13-/m0/s1
InChIKeyGQMXXOZWENQDJL-ZDUSSCGKSA-N
XLogP-0.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione?
The IUPAC name of (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione (CID 162868605) is (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione.
What is the SMILES notation for (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione?
The canonical SMILES for (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione is C=C1NC(=O)[C@@](O)(Cc2ccccc2)N(OC)C1=O.
What is the InChIKey of (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione?
The InChIKey is GQMXXOZWENQDJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-11(16)15(19-2)13(18,12(17)14-9)8-10-6-4-3-5-7-10/h3-7,18H,1,8H2,2H3,(H,14,17)/t13-/m0/s1.
What are the key properties of (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione?
(6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione has a molecular weight of 262.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-6-hydroxy-1-methoxy-3-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 162868605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).