tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate

C21H25N3O3 — CID 173109773

IUPACtert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCN1C(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)27-20(26)18-14-23-11-12-24(18)19(25)17-9-5-4-8-16(17)15-7-6-10-22-13-15/h4-10,13,18,23H,11-12,14H2,1-3H3
InChIKeyVJFAFUDKSDQSNT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate

tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate (PubChem CID 173109773) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate
PubChem CID173109773
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nametert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCCN1C(=O)c1ccccc1-c1cccnc1
InChIInChI=1S/C21H25N3O3/c1-21(2,3)27-20(26)18-14-23-11-12-24(18)19(25)17-9-5-4-8-16(17)15-7-6-10-22-13-15/h4-10,13,18,23H,11-12,14H2,1-3H3
InChIKeyVJFAFUDKSDQSNT-UHFFFAOYSA-N
XLogP2.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate?
The IUPAC name of tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate (CID 173109773) is tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate is CC(C)(C)OC(=O)C1CNCCN1C(=O)c1ccccc1-c1cccnc1.
What is the InChIKey of tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate?
The InChIKey is VJFAFUDKSDQSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,3)27-20(26)18-14-23-11-12-24(18)19(25)17-9-5-4-8-16(17)15-7-6-10-22-13-15/h4-10,13,18,23H,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate?
tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate is sourced from PubChem (CID 173109773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).