sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate

C13H15N2NaO3 — CID 126837861

IUPACsodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
SMILESC[C@@H]1CNCCN1C(=O)c1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H16N2O3.Na/c1-9-8-14-5-6-15(9)12(16)10-3-2-4-11(7-10)13(17)18;/h2-4,7,9,14H,5-6,8H2,1H3,(H,17,18);/q;+1/p-1/t9-;/m1./s1
InChIKeyLIKSWKPWKZOXTD-SBSPUUFOSA-M
MW270.26 g/mol
LogP-3.51
Rot. Bonds2

About sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate

sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate (PubChem CID 126837861) has the molecular formula C13H15N2NaO3 and a molecular weight of 270.26 g/mol. Its IUPAC name is sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namesodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
PubChem CID126837861
Molecular FormulaC13H15N2NaO3
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Namesodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
SMILESC[C@@H]1CNCCN1C(=O)c1cccc(C(=O)[O-])c1.[Na+]
InChIInChI=1S/C13H16N2O3.Na/c1-9-8-14-5-6-15(9)12(16)10-3-2-4-11(7-10)13(17)18;/h2-4,7,9,14H,5-6,8H2,1H3,(H,17,18);/q;+1/p-1/t9-;/m1./s1
InChIKeyLIKSWKPWKZOXTD-SBSPUUFOSA-M
XLogP-3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-3.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
[(2R)-2-methylpiperazin-1-yl]-quinolin-6-ylmethanone
CID 82705265
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(2,6-dihydroxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 107690427
(2-methylpiperazin-1-yl)-[3-(2-methylpropoxy)phenyl]methanone;hydrochloride
CID 119471460
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
(2-methylpiperazin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 119472047
N-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 119470172
(3-chloro-4-iodophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866778

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate?
The IUPAC name of sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate (CID 126837861) is sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate.
What is the SMILES notation for sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate?
The canonical SMILES for sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate is C[C@@H]1CNCCN1C(=O)c1cccc(C(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate?
The InChIKey is LIKSWKPWKZOXTD-SBSPUUFOSA-M. The full InChI is InChI=1S/C13H16N2O3.Na/c1-9-8-14-5-6-15(9)12(16)10-3-2-4-11(7-10)13(17)18;/h2-4,7,9,14H,5-6,8H2,1H3,(H,17,18);/q;+1/p-1/t9-;/m1./s1.
What are the key properties of sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate?
sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate has a molecular weight of 270.26 g/mol, XLogP of -3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate is sourced from PubChem (CID 126837861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).