tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C15H20N4O2S — CID 83949409

IUPACtert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3ccc(CN)s3)[nH]c2C1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)21-14(20)19-7-10-11(8-19)18-13(17-10)12-5-4-9(6-16)22-12/h4-5H,6-8,16H2,1-3H3,(H,17,18)
InChIKeyHMVVZCFREAFANO-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 83949409) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID83949409
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Nametert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3ccc(CN)s3)[nH]c2C1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)21-14(20)19-7-10-11(8-19)18-13(17-10)12-5-4-9(6-16)22-12/h4-5H,6-8,16H2,1-3H3,(H,17,18)
InChIKeyHMVVZCFREAFANO-UHFFFAOYSA-N
XLogP2.85
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 83949375
tert-butyl 2-(1-amino-2-methylpropyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 83949400
5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614041
tert-butyl 2-(3-hydroxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614475
tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 84815160
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-(aminomethyl)-7-hydroxy-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 83488909
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 3-(aminomethyl)-2-cyclobutyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 84814963
tert-butyl 2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;ethane;molecular hydrogen
CID 162722493
5-O-tert-butyl 2-O-ethyl 4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2,5-dicarboxylate
CID 118798371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 83949409) is tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3ccc(CN)s3)[nH]c2C1.
What is the InChIKey of tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is HMVVZCFREAFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-15(2,3)21-14(20)19-7-10-11(8-19)18-13(17-10)12-5-4-9(6-16)22-12/h4-5H,6-8,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 320.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 83949409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).