tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate

C16H27N3O2 — CID 23084178

IUPACtert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate
SMILESCCc1nccn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O2/c1-5-14-17-8-11-19(14)12-13-6-9-18(10-7-13)15(20)21-16(2,3)4/h8,11,13H,5-7,9-10,12H2,1-4H3
InChIKeyQUEDVTFSRWMBDF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate (PubChem CID 23084178) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate
PubChem CID23084178
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate
SMILESCCc1nccn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O2/c1-5-14-17-8-11-19(14)12-13-6-9-18(10-7-13)15(20)21-16(2,3)4/h8,11,13H,5-7,9-10,12H2,1-4H3
InChIKeyQUEDVTFSRWMBDF-UHFFFAOYSA-N
XLogP3.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030012, Example 11
CID 78318801
Tert-butyl 3'-bromo-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[1,2-a]imidazole]-1-carboxylate
CID 71305372
tert-butyl 5H,6H,7H,8H-imidazo[1,2-a]pyrimidine-8-carboxylate
CID 153506247
1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
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CID 70757583
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
1-(cyclobutylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 72857947
4-(1-isopropyl-1H-imidazol-2-yl)-1-(1-pyrrolidinylcarbonyl)piperidine
CID 72889477
1-(cyclopropylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72893576
1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72924602
1-[3-[(1-Methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 110269228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate (CID 23084178) is tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate is CCc1nccn1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate?
The InChIKey is QUEDVTFSRWMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-14-17-8-11-19(14)12-13-6-9-18(10-7-13)15(20)21-16(2,3)4/h8,11,13H,5-7,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 23084178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).