tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C18H30N5O4+ — CID 154651521

IUPACtert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[n+]1ccn(C(=O)N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H29N5O4/c1-17(2,3)27-15(25)19-18(4,5)14(24)21-9-11-22(12-10-21)16(26)23-8-7-20(6)13-23/h7-8,13H,9-12H2,1-6H3/p+1
InChIKeyPREXYGFFUFJSPB-UHFFFAOYSA-O
MW380.47 g/mol
LogP0.73
Rot. Bonds2

About tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 154651521) has the molecular formula C18H30N5O4+ and a molecular weight of 380.47 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID154651521
Molecular FormulaC18H30N5O4+
Molecular Weight380.47 g/mol
Exact Mass380.23
IUPAC Nametert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[n+]1ccn(C(=O)N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H29N5O4/c1-17(2,3)27-15(25)19-18(4,5)14(24)21-9-11-22(12-10-21)16(26)23-8-7-20(6)13-23/h7-8,13H,9-12H2,1-6H3/p+1
InChIKeyPREXYGFFUFJSPB-UHFFFAOYSA-O
XLogP0.73
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate iodide
CID 162516544
tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
CID 59332940
tert-butyl 7-(3-methylimidazol-3-ium-1-carbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate iodide
CID 154652497
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
CID 61227012
tert-butyl N-[1-[4-[(1-hydroxy-2-oxopyrimidin-4-yl)carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 155006358
[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 64599444
tert-butyl N-[3-(3-methylimidazol-3-ium-1-yl)propyl]carbamate
CID 131964391
tert-butyl N-[1-[3-(2-iodoethynyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 140733362
(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
CID 175553575
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 154651521) is tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[n+]1ccn(C(=O)N2CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is PREXYGFFUFJSPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N5O4/c1-17(2,3)27-15(25)19-18(4,5)14(24)21-9-11-22(12-10-21)16(26)23-8-7-20(6)13-23/h7-8,13H,9-12H2,1-6H3/p+1.
What are the key properties of tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 380.47 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[4-(3-methylimidazol-3-ium-1-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154651521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).