tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate

C16H28N4O4 — CID 143492483

IUPACtert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate
SMILESCCOC(=O)N/C(=N\C)C1=C(N)C(C)(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O4/c1-8-23-13(21)19-12(18-7)10-9-20(16(5,6)11(10)17)14(22)24-15(2,3)4/h8-9,17H2,1-7H3,(H,18,19,21)
InChIKeyIHWLTBQJVRZCHD-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate

tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate (PubChem CID 143492483) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate
PubChem CID143492483
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nametert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate
SMILESCCOC(=O)N/C(=N\C)C1=C(N)C(C)(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N4O4/c1-8-23-13(21)19-12(18-7)10-9-20(16(5,6)11(10)17)14(22)24-15(2,3)4/h8-9,17H2,1-7H3,(H,18,19,21)
InChIKeyIHWLTBQJVRZCHD-UHFFFAOYSA-N
XLogP2.00
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.00
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 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate
CID 163486397
tert-butyl 4-amino-5,5-dimethyl-3-[N'-(3-nitrophenyl)carbamimidoyl]-2H-pyrrole-1-carboxylate
CID 121443996
1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306
benzyl (3R)-3-[[amino-[4-amino-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-yl]methylidene]carbamoyl]piperidine-1-carboxylate
CID 140963673
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
1-O-tert-butyl 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506301
tert-butyl 3-amino-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;hydrazine;hydrochloride
CID 161326075
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
CID 155732023
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate (CID 143492483) is tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate is CCOC(=O)N/C(=N\C)C1=C(N)C(C)(C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate?
The InChIKey is IHWLTBQJVRZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-8-23-13(21)19-12(18-7)10-9-20(16(5,6)11(10)17)14(22)24-15(2,3)4/h8-9,17H2,1-7H3,(H,18,19,21).
What are the key properties of tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate?
tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(N-ethoxycarbonyl-N'-methylcarbamimidoyl)-5,5-dimethyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 143492483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).