tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate

C17H28N6O3 — CID 166885060

IUPACtert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate
SMILESC/N=C(/N[C@H]1C[C@@H](C(=O)NC)N(C(=O)OC(C)(C)C)C1)c1nccn1C
InChIInChI=1S/C17H28N6O3/c1-17(2,3)26-16(25)23-10-11(9-12(23)15(24)19-5)21-13(18-4)14-20-7-8-22(14)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAGQCQGADKMXVHA-RYUDHWBXSA-N
MW364.45 g/mol
LogP0.51
Rot. Bonds3

About tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 166885060) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate
PubChem CID166885060
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Nametert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate
SMILESC/N=C(/N[C@H]1C[C@@H](C(=O)NC)N(C(=O)OC(C)(C)C)C1)c1nccn1C
InChIInChI=1S/C17H28N6O3/c1-17(2,3)26-16(25)23-10-11(9-12(23)15(24)19-5)21-13(18-4)14-20-7-8-22(14)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAGQCQGADKMXVHA-RYUDHWBXSA-N
XLogP0.51
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl 4-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 67539858
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076
1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
CID 170611500
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
(2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 143317084
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate (CID 166885060) is tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate is C/N=C(/N[C@H]1C[C@@H](C(=O)NC)N(C(=O)OC(C)(C)C)C1)c1nccn1C.
What is the InChIKey of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AGQCQGADKMXVHA-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-17(2,3)26-16(25)23-10-11(9-12(23)15(24)19-5)21-13(18-4)14-20-7-8-22(14)6/h7-8,11-12H,9-10H2,1-6H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-[[N-methyl-C-(1-methylimidazol-2-yl)carbonimidoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166885060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).