methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate

C11H17N3O2 — CID 139900806

IUPACmethyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C11H17N3O2/c1-16-11(15)14-5-2-10(3-6-14)8-13-7-4-12-9-13/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyXOAVHQGMDZGIDL-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.36
Rot. Bonds2

About methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate

methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 139900806) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
PubChem CID139900806
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C11H17N3O2/c1-16-11(15)14-5-2-10(3-6-14)8-13-7-4-12-9-13/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyXOAVHQGMDZGIDL-UHFFFAOYSA-N
XLogP1.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065563
Imidazol-1-yl(piperidin-1-yl)methanone
CID 949902
3-methyl-1-(piperidine-1-carbonyl)-1H-imidazol-3-ium iodide
CID 43112145
US10030012, Example 11
CID 78318801
Methyl carbonate;1-methyl-3-propylimidazol-1-ium
CID 57369984
1-Butyl-3-methylimidazolium methylcarbonate
CID 71310549
1-(ethoxyacetyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
CID 70720685
methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
4-(1-isopropyl-1H-imidazol-2-yl)-1-(1-pyrrolidinylcarbonyl)piperidine
CID 72889477
1-[3-[(1-Methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 110269228
(3-Methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone
CID 5230753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate (CID 139900806) is methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate is COC(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is XOAVHQGMDZGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-16-11(15)14-5-2-10(3-6-14)8-13-7-4-12-9-13/h4,7,9-10H,2-3,5-6,8H2,1H3.
What are the key properties of methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 139900806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).