tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate

C12H20N4O2 — CID 102707022

IUPACtert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ncc[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-7-6-13-9(8-16)10-14-4-5-15-10/h4-5,9,13H,6-8H2,1-3H3,(H,14,15)
InChIKeyXMFBWXVCBATOMM-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.29
Rot. Bonds1

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

tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate (PubChem CID 102707022) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate
PubChem CID102707022
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ncc[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-7-6-13-9(8-16)10-14-4-5-15-10/h4-5,9,13H,6-8H2,1-3H3,(H,14,15)
InChIKeyXMFBWXVCBATOMM-UHFFFAOYSA-N
XLogP1.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1H-imidazol-2-yl)methyl]carbamate
CID 18670478
tert-butyl 3-(1H-imidazol-2-yl)azetidine-1-carboxylate
CID 58494519
2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 82668199
tert-butyl 2-(4-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 137935976
methyl {2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}carbamate
CID 70708569
tert-butyl N-[2-(2-methylimidazol-1-yl)ethyl]carbamate
CID 75446422
tert-butyl 3-(1-methyl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 102555143
tert-butyl N-[2-amino-1-(1-methyl-1H-imidazol-2-yl)ethyl]carbamate
CID 130760837
tert-butyl 4-(2-aminoethyl)-3-(1-methyl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 137944657
tert-butyl 6-amino-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carboxylate
CID 137946054
tert-butyl 3-amino-3-(1-methyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 165762756
tert-Butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 49783269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate (CID 102707022) is tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2ncc[nH]2)C1.
What is the InChIKey of tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate?
The InChIKey is XMFBWXVCBATOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-7-6-13-9(8-16)10-14-4-5-15-10/h4-5,9,13H,6-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate?
tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-imidazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 102707022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).