methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate

C19H22N2O2 — CID 45072871

IUPACmethyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-6-10-18(17)21-12-11-20-16(14-21)13-15-7-3-2-4-8-15/h2-10,16,20H,11-14H2,1H3/t16-/m0/s1
InChIKeyXUNNCBOLCYRKRN-INIZCTEOSA-N
MW310.40 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate

methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate (PubChem CID 45072871) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
PubChem CID45072871
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCN[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-6-10-18(17)21-12-11-20-16(14-21)13-15-7-3-2-4-8-15/h2-10,16,20H,11-14H2,1H3/t16-/m0/s1
InChIKeyXUNNCBOLCYRKRN-INIZCTEOSA-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

methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
CID 117026977
methyl 2-[3-(2-methylpropyl)piperazin-1-yl]benzoate
CID 75088513
methyl 2-(3-butylpiperazin-1-yl)benzoate
CID 44829015
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072864
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
3-benzyl-1-(4-methoxyphenyl)piperazine
CID 54503810
1-(3-benzylpiperazin-1-yl)butane-1,3-dione
CID 110477448
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
methyl 2-[4-(benzylcarbamoyl)piperazin-1-yl]benzoate
CID 113106604
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate (CID 45072871) is methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate is COC(=O)c1ccccc1N1CCN[C@@H](Cc2ccccc2)C1.
What is the InChIKey of methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate?
The InChIKey is XUNNCBOLCYRKRN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-6-10-18(17)21-12-11-20-16(14-21)13-15-7-3-2-4-8-15/h2-10,16,20H,11-14H2,1H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate?
methyl 2-[(3S)-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 2-[(3S)-3-benzylpiperazin-1-yl]benzoate is sourced from PubChem (CID 45072871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).