ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate

C14H20N2O2 — CID 70155537

IUPACethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN[C@H](C)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-4-6-13(7-5-12)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFXWKDOCDUXSFBH-LLVKDONJSA-N
MW248.33 g/mol
LogP1.66
Rot. Bonds3

About ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate

ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate (PubChem CID 70155537) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
PubChem CID70155537
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN[C@H](C)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)12-4-6-13(7-5-12)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyFXWKDOCDUXSFBH-LLVKDONJSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 57440411
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
2-methyl-4-(3-methylpiperazin-1-yl)benzamide
CID 81279360
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
(3S)-3-methyl-1-(4-prop-1-en-2-ylphenyl)piperazine
CID 139425716
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
CID 134413903
ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 54167175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate (CID 70155537) is ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN[C@H](C)C2)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate?
The InChIKey is FXWKDOCDUXSFBH-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)12-4-6-13(7-5-12)16-9-8-15-11(2)10-16/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate?
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate has a molecular weight of 248.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate is sourced from PubChem (CID 70155537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).