tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C18H25N3O2 — CID 67416432

IUPACtert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccccc3CN)CC2C1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-7-5-4-6-13(16)8-19/h4-7,9,15H,8,10-12,19H2,1-3H3
InChIKeyDKMSLUCNONIORX-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 67416432) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID67416432
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(c3ccccc3CN)CC2C1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-7-5-4-6-13(16)8-19/h4-7,9,15H,8,10-12,19H2,1-3H3
InChIKeyDKMSLUCNONIORX-UHFFFAOYSA-N
XLogP2.72
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(2-phenyl-1,3-thiazol-5-yl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66847096
tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87177247
tert-butyl 5-[6-(4-aminophenyl)pyridazin-3-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66846140
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 3-[3-(aminomethyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 115051214
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 67416432) is tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(c3ccccc3CN)CC2C1.
What is the InChIKey of tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is DKMSLUCNONIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)21-11-14-9-20(10-15(14)12-21)16-7-5-4-6-13(16)8-19/h4-7,9,15H,8,10-12,19H2,1-3H3.
What are the key properties of tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(aminomethyl)phenyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 67416432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).