[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride

C23H29ClN2O3 — CID 20838548

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccc(N)cc1)C2.Cl.O
InChIInChI=1S/C23H26N2O2.ClH.H2O/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17;;/h2-10,13,19-21H,11-12,14-15,24H2,1H3;1H;1H2/b22-13+;;/t19-,20+,21?;;
InChIKeyJLWSCYTXAOZXKE-NQHMYZDKSA-N
MW416.95 g/mol
LogP3.57
Rot. Bonds4

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride (PubChem CID 20838548) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride
PubChem CID20838548
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccc(N)cc1)C2.Cl.O
InChIInChI=1S/C23H26N2O2.ClH.H2O/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17;;/h2-10,13,19-21H,11-12,14-15,24H2,1H3;1H;1H2/b22-13+;;/t19-,20+,21?;;
InChIKeyJLWSCYTXAOZXKE-NQHMYZDKSA-N
XLogP3.57
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-Butyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 19793437
2-Oxo-1-phenyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339954
2-Oxo-1-propyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340023
1-Isopropyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340030
2-Oxo-1-pentyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340205
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-amino-phenyl)-ethyl ester
CID 44279095
1-Benzyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339976
1-Ethyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340011
1-Methyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340073
2-Oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44363691
3-(4-Amino-benzoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 44385603
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-aminobenzoate
CID 11470630

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride (CID 20838548) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride is CN1[C@@H]2CC[C@H]1CC(OC(=O)/C(=C/c1ccccc1)c1ccc(N)cc1)C2.Cl.O.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
The InChIKey is JLWSCYTXAOZXKE-NQHMYZDKSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH.H2O/c1-25-19-11-12-20(25)15-21(14-19)27-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(24)10-8-17;;/h2-10,13,19-21H,11-12,14-15,24H2,1H3;1H;1H2/b22-13+;;/t19-,20+,21?;;.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-(4-aminophenyl)-3-phenylprop-2-enoate;hydrate;hydrochloride is sourced from PubChem (CID 20838548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).