tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate

C12H22N2O3 — CID 97112114

IUPACtert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2COC[C@@H](N)[C@@H]2C1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-4-8-6-16-7-10(13)9(8)5-14/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyUUSIZBLENLFLQH-OPRDCNLKSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds

About tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate (PubChem CID 97112114) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
PubChem CID97112114
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2COC[C@@H](N)[C@@H]2C1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-4-8-6-16-7-10(13)9(8)5-14/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyUUSIZBLENLFLQH-OPRDCNLKSA-N
XLogP0.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
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 (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1S,5S,8S)-8-hydroxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 154703333
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
tert-butyl 4-(acetyloxymethyl)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69221786
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate (CID 97112114) is tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2COC[C@@H](N)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate?
The InChIKey is UUSIZBLENLFLQH-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-4-8-6-16-7-10(13)9(8)5-14/h8-10H,4-7,13H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 97112114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).