methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate

C13H19N3O3 — CID 67115130

IUPACmethyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)10-4-2-9(3-5-10)8-16-12(17)11-14-6-7-15-11/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyVDIKTIDUICPJNV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.12
Rot. Bonds4

About methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate

methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 67115130) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate
PubChem CID67115130
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)10-4-2-9(3-5-10)8-16-12(17)11-14-6-7-15-11/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyVDIKTIDUICPJNV-UHFFFAOYSA-N
XLogP1.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate (CID 67115130) is methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2ncc[nH]2)CC1.
What is the InChIKey of methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is VDIKTIDUICPJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13(18)10-4-2-9(3-5-10)8-16-12(17)11-14-6-7-15-11/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate?
methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1H-imidazole-2-carbonylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).