4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid

C13H18N2O4 — CID 165348809

IUPAC4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
SMILESCOc1cc(C(=O)O)c([C@@H]2CNCCN2)cc1OC
InChIInChI=1S/C13H18N2O4/c1-18-11-5-8(10-7-14-3-4-15-10)9(13(16)17)6-12(11)19-2/h5-6,10,14-15H,3-4,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyFZEAKGVMCRTYKV-JTQLQIEISA-N
MW266.30 g/mol
LogP0.64
Rot. Bonds4

About 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid

4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid (PubChem CID 165348809) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
PubChem CID165348809
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
SMILESCOc1cc(C(=O)O)c([C@@H]2CNCCN2)cc1OC
InChIInChI=1S/C13H18N2O4/c1-18-11-5-8(10-7-14-3-4-15-10)9(13(16)17)6-12(11)19-2/h5-6,10,14-15H,3-4,7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyFZEAKGVMCRTYKV-JTQLQIEISA-N
XLogP0.64
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid (CID 165348809) is 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid is COc1cc(C(=O)O)c([C@@H]2CNCCN2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid?
The InChIKey is FZEAKGVMCRTYKV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-11-5-8(10-7-14-3-4-15-10)9(13(16)17)6-12(11)19-2/h5-6,10,14-15H,3-4,7H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid?
4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid is sourced from PubChem (CID 165348809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).