[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22N2O4 — CID 18651112

IUPAC[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CN)cc1)[C@@H](O)C2
InChIInChI=1S/C17H22N2O4/c1-19-12-6-7-13(19)15(14(20)8-12)17(22)23-16(21)11-4-2-10(9-18)3-5-11/h2-5,12-15,20H,6-9,18H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyQFNMVBGVPCBQAF-LJISPDSOSA-N
MW318.37 g/mol
LogP0.67
Rot. Bonds3

About [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 18651112) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID18651112
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CN)cc1)[C@@H](O)C2
InChIInChI=1S/C17H22N2O4/c1-19-12-6-7-13(19)15(14(20)8-12)17(22)23-16(21)11-4-2-10(9-18)3-5-11/h2-5,12-15,20H,6-9,18H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyQFNMVBGVPCBQAF-LJISPDSOSA-N
XLogP0.67
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 18651112) is [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC(=O)c1ccc(CN)cc1)[C@@H](O)C2.
What is the InChIKey of [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QFNMVBGVPCBQAF-LJISPDSOSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-19-12-6-7-13(19)15(14(20)8-12)17(22)23-16(21)11-4-2-10(9-18)3-5-11/h2-5,12-15,20H,6-9,18H2,1H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
[4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)benzoyl] (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 18651112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).