tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate

C16H27N4O3+ — CID 59332940

IUPACtert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESC[n+]1ccn(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-14(21)17-11-13-5-7-19(8-6-13)15(22)20-10-9-18(4)12-20/h9-10,12-13H,5-8,11H2,1-4H3/p+1
InChIKeyJBFXJXHTCZBNSS-UHFFFAOYSA-O
MW323.42 g/mol
LogP1.52
Rot. Bonds2

About tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate (PubChem CID 59332940) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
PubChem CID59332940
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Nametert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESC[n+]1ccn(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N4O3/c1-16(2,3)23-14(21)17-11-13-5-7-19(8-6-13)15(22)20-10-9-18(4)12-20/h9-10,12-13H,5-8,11H2,1-4H3/p+1
InChIKeyJBFXJXHTCZBNSS-UHFFFAOYSA-O
XLogP1.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 77144000
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]carbamate
CID 66566330
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[[1-[2-(oxetan-3-yl)acetyl]piperidin-4-yl]methyl]carbamate
CID 142459312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate (CID 59332940) is tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate is C[n+]1ccn(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is JBFXJXHTCZBNSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-16(2,3)23-14(21)17-11-13-5-7-19(8-6-13)15(22)20-10-9-18(4)12-20/h9-10,12-13H,5-8,11H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 323.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59332940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).