methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate

C16H24N2O2 — CID 45073009

IUPACmethyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCNC[C@H]2C(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-12(2)15-10-17-7-8-18(15)11-13-5-4-6-14(9-13)16(19)20-3/h4-6,9,12,15,17H,7-8,10-11H2,1-3H3/t15-/m0/s1
InChIKeyXPGUBOOVLDJMIL-HNNXBMFYSA-N
MW276.38 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate

methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate (PubChem CID 45073009) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
PubChem CID45073009
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCNC[C@H]2C(C)C)c1
InChIInChI=1S/C16H24N2O2/c1-12(2)15-10-17-7-8-18(15)11-13-5-4-6-14(9-13)16(19)20-3/h4-6,9,12,15,17H,7-8,10-11H2,1-3H3/t15-/m0/s1
InChIKeyXPGUBOOVLDJMIL-HNNXBMFYSA-N
XLogP1.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
methyl 3-[(2S)-2-propan-2-ylpiperazin-1-yl]benzoate
CID 45073000
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
1-[(4-methylphenyl)methyl]-2-propan-2-ylpiperazine
CID 64832159
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358789
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
2-propan-2-yl-1-(thiophen-3-ylmethyl)piperazine
CID 64833156
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate (CID 45073009) is methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCNC[C@H]2C(C)C)c1.
What is the InChIKey of methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate?
The InChIKey is XPGUBOOVLDJMIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)15-10-17-7-8-18(15)11-13-5-4-6-14(9-13)16(19)20-3/h4-6,9,12,15,17H,7-8,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate?
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 45073009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).