methyl 3-[(2R)-piperazin-2-yl]benzoate

C12H16N2O2 — CID 171194660

IUPACmethyl 3-[(2R)-piperazin-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-16-12(15)10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11,13-14H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyRGFXYKVXYJYUFP-NSHDSACASA-N
MW220.27 g/mol
LogP0.71
Rot. Bonds2

About methyl 3-[(2R)-piperazin-2-yl]benzoate

methyl 3-[(2R)-piperazin-2-yl]benzoate (PubChem CID 171194660) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-[(2R)-piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-piperazin-2-yl]benzoate
PubChem CID171194660
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 3-[(2R)-piperazin-2-yl]benzoate
SMILESCOC(=O)c1cccc([C@@H]2CNCCN2)c1
InChIInChI=1S/C12H16N2O2/c1-16-12(15)10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11,13-14H,5-6,8H2,1H3/t11-/m0/s1
InChIKeyRGFXYKVXYJYUFP-NSHDSACASA-N
XLogP0.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
ethane;methyl 2-hydroxy-4-piperazin-2-ylbenzoate
CID 171840246
[3-[(2S)-piperazin-2-yl]phenyl] acetate
CID 171193886
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
CID 174397755
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
methyl 3-cyclohexylbenzoate
CID 67160762
tert-butyl formate;3-piperazin-2-ylphenol
CID 174756939
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-piperazin-2-yl]benzoate?
The IUPAC name of methyl 3-[(2R)-piperazin-2-yl]benzoate (CID 171194660) is methyl 3-[(2R)-piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R)-piperazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[(2R)-piperazin-2-yl]benzoate is COC(=O)c1cccc([C@@H]2CNCCN2)c1.
What is the InChIKey of methyl 3-[(2R)-piperazin-2-yl]benzoate?
The InChIKey is RGFXYKVXYJYUFP-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-12(15)10-4-2-3-9(7-10)11-8-13-5-6-14-11/h2-4,7,11,13-14H,5-6,8H2,1H3/t11-/m0/s1.
What are the key properties of methyl 3-[(2R)-piperazin-2-yl]benzoate?
methyl 3-[(2R)-piperazin-2-yl]benzoate has a molecular weight of 220.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-piperazin-2-yl]benzoate is sourced from PubChem (CID 171194660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).