tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate

C12H22N2O3 — CID 124518933

IUPACtert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COC[C@@]2(CN)C1
InChIInChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-4-9-5-16-8-12(9,6-13)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1
InChIKeyOQERNDOJQQSAJJ-JOYOIKCWSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds1

About tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate (PubChem CID 124518933) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
PubChem CID124518933
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2COC[C@@]2(CN)C1
InChIInChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-4-9-5-16-8-12(9,6-13)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1
InChIKeyOQERNDOJQQSAJJ-JOYOIKCWSA-N
XLogP0.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl (1S,5R,7R)-7-carbamoyl-1-(hydroxymethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 162343226
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
(3aS,6aS)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217855
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
tert-butyl 3-(aminomethyl)-3-(2,6-dioxaspiro[4.5]decan-9-yl)piperidine-1-carboxylate
CID 114280711
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl (1S,5R)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124884963
tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124884959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate (CID 124518933) is tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2COC[C@@]2(CN)C1.
What is the InChIKey of tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is OQERNDOJQQSAJJ-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-4-9-5-16-8-12(9,6-13)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 124518933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).