tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate

C11H20N2O2 — CID 97110869

IUPACtert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-4-9(12)8(7)6-13/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyIIZSRECJUBGQCE-VGMNWLOBSA-N
MW212.29 g/mol
LogP1.20
Rot. Bonds

About tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 97110869) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID97110869
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-4-9(12)8(7)6-13/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyIIZSRECJUBGQCE-VGMNWLOBSA-N
XLogP1.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
tert-butyl 4-(acetyloxymethyl)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69221786
tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
CID 97112114
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 5-azatricyclo[5.2.1.03,9]decane-5-carboxylate
CID 155401752
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 97110869) is tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@H]2C1.
What is the InChIKey of tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is IIZSRECJUBGQCE-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-5-7-4-9(12)8(7)6-13/h7-9H,4-6,12H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 97110869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).