tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate

C13H22N4O2 — CID 102555143

IUPACtert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate
SMILESCn1ccnc1C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-6-14-10(9-17)11-15-5-7-16(11)4/h5,7,10,14H,6,8-9H2,1-4H3
InChIKeyQOYZRQSWXCLPIO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.30
Rot. Bonds1

About tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate

tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate (PubChem CID 102555143) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate
PubChem CID102555143
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate
SMILESCn1ccnc1C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-6-14-10(9-17)11-15-5-7-16(11)4/h5,7,10,14H,6,8-9H2,1-4H3
InChIKeyQOYZRQSWXCLPIO-UHFFFAOYSA-N
XLogP1.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 127044791
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tert-butyl N-(1,2-dimethyl-1H-imidazol-4-yl)carbamate
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tert-butyl 2-(4-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 137935976
tert-butyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-8-carboxylate
CID 153506247
4-acetyl-N-(1-imidazol-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 47253569
3-ethyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]morpholine-4-carboxamide
CID 71868069
N-(3-imidazol-1-ylpropyl)-2,4-dimethylpiperazine-1-carboxamide
CID 71877025
1-[2-(4-Acetylpiperazin-1-yl)ethyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 71893158
N-(3-imidazol-1-ylpropyl)-3-methylmorpholine-4-carboxamide
CID 71894161
N-(2-acetamidoethyl)-2-[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 72144067
N-isopropyl-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide
CID 72866493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate (CID 102555143) is tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate is Cn1ccnc1C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate?
The InChIKey is QOYZRQSWXCLPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-8-6-14-10(9-17)11-15-5-7-16(11)4/h5,7,10,14H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate?
tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylimidazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 102555143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).