[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C22H26F6N2O8 — CID 18651109

IUPAC[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CCN)cc1)[C@@H](O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.2C2HF3O2/c1-20-13-6-7-14(20)16(15(21)10-13)18(23)24-17(22)12-4-2-11(3-5-12)8-9-19;2*3-2(4,5)1(6)7/h2-5,13-16,21H,6-10,19H2,1H3;2*(H,6,7)/t13-,14+,15-,16+;;/m0../s1
InChIKeyYVDLSEMWHSTEJN-SMLMHOKXSA-N
MW560.44 g/mol
LogP1.98
Rot. Bonds4

About [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18651109) has the molecular formula C22H26F6N2O8 and a molecular weight of 560.44 g/mol. Its IUPAC name is [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID18651109
Molecular FormulaC22H26F6N2O8
Molecular Weight560.44 g/mol
Exact Mass560.16
IUPAC Name[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CCN)cc1)[C@@H](O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O4.2C2HF3O2/c1-20-13-6-7-14(20)16(15(21)10-13)18(23)24-17(22)12-4-2-11(3-5-12)8-9-19;2*3-2(4,5)1(6)7/h2-5,13-16,21H,6-10,19H2,1H3;2*(H,6,7)/t13-,14+,15-,16+;;/m0../s1
InChIKeyYVDLSEMWHSTEJN-SMLMHOKXSA-N
XLogP1.98
TPSA167.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 18651109) is [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CCN)cc1)[C@@H](O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YVDLSEMWHSTEJN-SMLMHOKXSA-N. The full InChI is InChI=1S/C18H24N2O4.2C2HF3O2/c1-20-13-6-7-14(20)16(15(21)10-13)18(23)24-17(22)12-4-2-11(3-5-12)8-9-19;2*3-2(4,5)1(6)7/h2-5,13-16,21H,6-10,19H2,1H3;2*(H,6,7)/t13-,14+,15-,16+;;/m0../s1.
What are the key properties of [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
[4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).