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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Related Compounds

tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 22557197
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylphenyl)methanone
CID 25265687
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
1-methyl-3-(2-pyridin-3-ylpiperazine-1-carbonyl)pyridin-2-one
CID 120729469
[(2S)-2-phenylpiperazin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 124998935
1-methyl-3-(2-pyridin-3-ylpiperazine-1-carbonyl)pyridin-2-one;hydrochloride
CID 120729468
bis(2-pyridin-3-ylphenyl)methanone
CID 70483268
N-ethyl-1-(3-methoxypyridine-4-carbonyl)piperazine-2-carboxamide
CID 105064126
ethyl 1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-2-carboxylate
CID 143526862
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146

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).