tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate

C17H27N3O2 — CID 140551070

IUPACtert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCc1cnc(C)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H27N3O2/c1-13-10-15(14(2)18-11-13)12-19-6-8-20(9-7-19)16(21)22-17(3,4)5/h10-11H,6-9,12H2,1-5H3
InChIKeyJTASKVCVCPDITM-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 140551070) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID140551070
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCc1cnc(C)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H27N3O2/c1-13-10-15(14(2)18-11-13)12-19-6-8-20(9-7-19)16(21)22-17(3,4)5/h10-11H,6-9,12H2,1-5H3
InChIKeyJTASKVCVCPDITM-UHFFFAOYSA-N
XLogP2.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[[4-methyl-2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]phenyl]methyl]piperazine-1-carboxylate
CID 134509441
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate (CID 140551070) is tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate is Cc1cnc(C)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is JTASKVCVCPDITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-10-15(14(2)18-11-13)12-19-6-8-20(9-7-19)16(21)22-17(3,4)5/h10-11H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 140551070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).