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

C16H24N4O3 — CID 22557197

IUPACtert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1C(=O)NCc1cccnc1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-8-7-18-11-13(20)14(21)19-10-12-5-4-6-17-9-12/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H,19,21)
InChIKeyYZASGBBIVUJZPA-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.91
Rot. Bonds3

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

tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 22557197) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
PubChem CID22557197
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1C(=O)NCc1cccnc1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-8-7-18-11-13(20)14(21)19-10-12-5-4-6-17-9-12/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H,19,21)
InChIKeyYZASGBBIVUJZPA-UHFFFAOYSA-N
XLogP0.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 118137995
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
(2S)-N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
CID 95707917
tert-butyl (2S)-2-[[(1S)-1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 169192376
tert-butyl 2-(2-methylpropylcarbamoyl)piperazine-1-carboxylate
CID 141077468
2-[2-(2-methylpiperazin-1-yl)-2-oxoethoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 119470768
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
1-[2-(2-methoxyethoxy)acetyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 56894686
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 22557197) is tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1C(=O)NCc1cccnc1.
What is the InChIKey of tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is YZASGBBIVUJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-8-7-18-11-13(20)14(21)19-10-12-5-4-6-17-9-12/h4-6,9,13,18H,7-8,10-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 22557197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).