benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate

C20H23N5O2 — CID 90990886

IUPACbenzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2nnc3ccccc32)C1
InChIInChI=1S/C20H23N5O2/c26-20(27-15-16-6-2-1-3-7-16)24-13-11-21-17(14-24)10-12-25-19-9-5-4-8-18(19)22-23-25/h1-9,17,21H,10-15H2/t17-/m1/s1
InChIKeyGTBNNSDZHAAYDJ-QGZVFWFLSA-N
MW365.44 g/mol
LogP2.43
Rot. Bonds5

About benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 90990886) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID90990886
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Namebenzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN[C@H](CCn2nnc3ccccc32)C1
InChIInChI=1S/C20H23N5O2/c26-20(27-15-16-6-2-1-3-7-16)24-13-11-21-17(14-24)10-12-25-19-9-5-4-8-18(19)22-23-25/h1-9,17,21H,10-15H2/t17-/m1/s1
InChIKeyGTBNNSDZHAAYDJ-QGZVFWFLSA-N
XLogP2.43
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate (CID 90990886) is benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN[C@H](CCn2nnc3ccccc32)C1.
What is the InChIKey of benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is GTBNNSDZHAAYDJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O2/c26-20(27-15-16-6-2-1-3-7-16)24-13-11-21-17(14-24)10-12-25-19-9-5-4-8-18(19)22-23-25/h1-9,17,21H,10-15H2/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 365.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(benzotriazol-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).