1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate

C18H19N3O4 — CID 58417900

IUPAC1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C18H19N3O4/c22-17(24-14-15-5-2-1-3-6-15)20-9-11-21(12-10-20)18(23)25-16-7-4-8-19-13-16/h1-8,13H,9-12,14H2
InChIKeyUBEVYKVHISZZNR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.53
Rot. Bonds3

About 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate (PubChem CID 58417900) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
PubChem CID58417900
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C18H19N3O4/c22-17(24-14-15-5-2-1-3-6-15)20-9-11-21(12-10-20)18(23)25-16-7-4-8-19-13-16/h1-8,13H,9-12,14H2
InChIKeyUBEVYKVHISZZNR-UHFFFAOYSA-N
XLogP2.53
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
pyridin-3-yl 4-(5-phenylmethoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 58417893
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
benzyl piperidine-1-carboxylate
CID 158057698
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate (CID 58417900) is 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)Oc2cccnc2)CC1.
What is the InChIKey of 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate?
The InChIKey is UBEVYKVHISZZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(24-14-15-5-2-1-3-6-15)20-9-11-21(12-10-20)18(23)25-16-7-4-8-19-13-16/h1-8,13H,9-12,14H2.
What are the key properties of 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58417900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).