methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C15H19N3O2 — CID 59450971

IUPACmethyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C15H19N3O2/c1-20-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-7,10-12,17H,8-9,16H2,1H3/t11-,12-/m1/s1
InChIKeyLLUJZFYDCHIKFN-VXGBXAGGSA-N
MW273.34 g/mol
LogP2.22
Rot. Bonds2

About methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 59450971) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID59450971
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@@H]2C=C[C@@H]1CC(Nc1ccccc1N)C2
InChIInChI=1S/C15H19N3O2/c1-20-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-7,10-12,17H,8-9,16H2,1H3/t11-,12-/m1/s1
InChIKeyLLUJZFYDCHIKFN-VXGBXAGGSA-N
XLogP2.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 59450971) is methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@@H]2C=C[C@@H]1CC(Nc1ccccc1N)C2.
What is the InChIKey of methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is LLUJZFYDCHIKFN-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-20-15(19)18-11-6-7-12(18)9-10(8-11)17-14-5-3-2-4-13(14)16/h2-7,10-12,17H,8-9,16H2,1H3/t11-,12-/m1/s1.
What are the key properties of methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-3-(2-aminoanilino)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 59450971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).