ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate

C14H21N3O2 — CID 125468774

IUPACethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC[C@H]2CNCCN2)cc1
InChIInChI=1S/C14H21N3O2/c1-2-19-14(18)11-3-5-12(6-4-11)17-10-13-9-15-7-8-16-13/h3-6,13,15-17H,2,7-10H2,1H3/t13-/m1/s1
InChIKeyKUQOCRJVWWMWAT-CYBMUJFWSA-N
MW263.34 g/mol
LogP0.84
Rot. Bonds5

About ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate

ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate (PubChem CID 125468774) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate
PubChem CID125468774
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate
SMILESCCOC(=O)c1ccc(NC[C@H]2CNCCN2)cc1
InChIInChI=1S/C14H21N3O2/c1-2-19-14(18)11-3-5-12(6-4-11)17-10-13-9-15-7-8-16-13/h3-6,13,15-17H,2,7-10H2,1H3/t13-/m1/s1
InChIKeyKUQOCRJVWWMWAT-CYBMUJFWSA-N
XLogP0.84
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate (CID 125468774) is ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate is CCOC(=O)c1ccc(NC[C@H]2CNCCN2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate?
The InChIKey is KUQOCRJVWWMWAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-14(18)11-3-5-12(6-4-11)17-10-13-9-15-7-8-16-13/h3-6,13,15-17H,2,7-10H2,1H3/t13-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate?
ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate has a molecular weight of 263.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-piperazin-2-yl]methylamino]benzoate is sourced from PubChem (CID 125468774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).