tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate

C16H27N3O2 — CID 84815160

IUPACtert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c(C(C)(C)C)c(CN)c2C1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)13-10(7-17)11-8-19(9-12(11)18-13)14(20)21-16(4,5)6/h18H,7-9,17H2,1-6H3
InChIKeyPHVFJZPYSBMUMU-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate

tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate (PubChem CID 84815160) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
PubChem CID84815160
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]c(C(C)(C)C)c(CN)c2C1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)13-10(7-17)11-8-19(9-12(11)18-13)14(20)21-16(4,5)6/h18H,7-9,17H2,1-6H3
InChIKeyPHVFJZPYSBMUMU-UHFFFAOYSA-N
XLogP3.02
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)-2-cyclobutyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 84814963
tert-butyl 2-[5-(aminomethyl)thiophen-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 83949409
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]acetic acid
CID 84807873
tert-butyl 2-(aminomethyl)-7-hydroxy-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 83488909
5-O-tert-butyl 2-O-ethyl 4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2,5-dicarboxylate
CID 118614041
tert-butyl 3-(3-aminopropylidene)azetidine-1-carboxylate
CID 126844512
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 3-(aminomethyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
CID 83866798
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate (CID 84815160) is tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]c(C(C)(C)C)c(CN)c2C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
The InChIKey is PHVFJZPYSBMUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-15(2,3)13-10(7-17)11-8-19(9-12(11)18-13)14(20)21-16(4,5)6/h18H,7-9,17H2,1-6H3.
What are the key properties of tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate?
tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-2-tert-butyl-4,6-dihydro-1H-pyrrolo[3,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 84815160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).