[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate

C14H18N2O2 — CID 11470630

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C14H18N2O2/c15-10-3-1-2-9(6-10)14(17)18-13-7-11-4-5-12(8-13)16-11/h1-3,6,11-13,16H,4-5,7-8,15H2/t11-,12+,13?
InChIKeyADQITCGLUXPSGD-FUNVUKJBSA-N
MW246.31 g/mol
LogP1.71
Rot. Bonds2

About [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate (PubChem CID 11470630) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate
PubChem CID11470630
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C14H18N2O2/c15-10-3-1-2-9(6-10)14(17)18-13-7-11-4-5-12(8-13)16-11/h1-3,6,11-13,16H,4-5,7-8,15H2/t11-,12+,13?
InChIKeyADQITCGLUXPSGD-FUNVUKJBSA-N
XLogP1.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate (CID 11470630) is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate is Nc1cccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate?
The InChIKey is ADQITCGLUXPSGD-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-10-3-1-2-9(6-10)14(17)18-13-7-11-4-5-12(8-13)16-11/h1-3,6,11-13,16H,4-5,7-8,15H2/t11-,12+,13?.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate?
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate has a molecular weight of 246.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate is sourced from PubChem (CID 11470630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).