methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate

C21H22N2O6 — CID 166390911

IUPACmethyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)N(C(=O)c2cccc(O)c2)CCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C21H22N2O6/c1-13-18(21(28)29-2)23(20(27)15-6-4-8-17(25)12-15)10-9-22(13)19(26)14-5-3-7-16(24)11-14/h3-8,11-13,18,24-25H,9-10H2,1-2H3/t13-,18-/m0/s1
InChIKeyINCJICAPEQILOF-UGSOOPFHSA-N
MW398.42 g/mol
LogP1.63
Rot. Bonds3

About methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate

methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate (PubChem CID 166390911) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate
PubChem CID166390911
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)N(C(=O)c2cccc(O)c2)CCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C21H22N2O6/c1-13-18(21(28)29-2)23(20(27)15-6-4-8-17(25)12-15)10-9-22(13)19(26)14-5-3-7-16(24)11-14/h3-8,11-13,18,24-25H,9-10H2,1-2H3/t13-,18-/m0/s1
InChIKeyINCJICAPEQILOF-UGSOOPFHSA-N
XLogP1.63
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate (CID 166390911) is methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate is COC(=O)[C@@H]1[C@H](C)N(C(=O)c2cccc(O)c2)CCN1C(=O)c1cccc(O)c1.
What is the InChIKey of methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate?
The InChIKey is INCJICAPEQILOF-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13-18(21(28)29-2)23(20(27)15-6-4-8-17(25)12-15)10-9-22(13)19(26)14-5-3-7-16(24)11-14/h3-8,11-13,18,24-25H,9-10H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate?
methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1,4-bis(3-hydroxybenzoyl)-3-methylpiperazine-2-carboxylate is sourced from PubChem (CID 166390911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).