methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate

C19H22N2O2 — CID 45072864

IUPACmethyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)16-8-5-9-18(13-16)21-11-10-20-17(14-21)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14H2,1H3/t17-/m1/s1
InChIKeyOYOFRBBGLDSROR-QGZVFWFLSA-N
MW310.40 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate

methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate (PubChem CID 45072864) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
PubChem CID45072864
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)16-8-5-9-18(13-16)21-11-10-20-17(14-21)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14H2,1H3/t17-/m1/s1
InChIKeyOYOFRBBGLDSROR-QGZVFWFLSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-(3-methoxyphenyl)piperazine
CID 57219049
3-benzyl-1-(3-chlorophenyl)piperazine
CID 64924476
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
3-benzyl-1-(4-bromo-3-methylphenyl)piperazine
CID 64925469
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
3-benzyl-1-(3-bromo-5-methylphenyl)piperazine
CID 107580098
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate (CID 45072864) is methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN[C@H](Cc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate?
The InChIKey is OYOFRBBGLDSROR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)16-8-5-9-18(13-16)21-11-10-20-17(14-21)12-15-6-3-2-4-7-15/h2-9,13,17,20H,10-12,14H2,1H3/t17-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate?
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate has a molecular weight of 310.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate is sourced from PubChem (CID 45072864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).