tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate

C17H25N3O4 — CID 170903622

IUPACtert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-8-19(9-11-20)12-13-6-5-7-14(18-13)15(21)23-4/h5-7H,8-12H2,1-4H3
InChIKeyZJRKLCQMFPOSJQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 170903622) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID170903622
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-8-19(9-11-20)12-13-6-5-7-14(18-13)15(21)23-4/h5-7H,8-12H2,1-4H3
InChIKeyZJRKLCQMFPOSJQ-UHFFFAOYSA-N
XLogP1.92
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
methyl 6-[[4-(aminomethyl)piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 106905061
methyl 6-[(3-hydroxyazetidin-1-yl)methyl]pyridine-2-carboxylate
CID 106905265
methyl 6-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylate
CID 106905294
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 153484978
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-methoxycarbonylfuran-3-yl)methyl]piperazine-1-carboxylate
CID 78857882
tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
CID 59680103
methyl 6-[[16-[(6-methoxycarbonyl-2-pyridinyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
CID 155269074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 170903622) is tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate is COC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZJRKLCQMFPOSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-8-19(9-11-20)12-13-6-5-7-14(18-13)15(21)23-4/h5-7H,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170903622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).