[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate

C15H17NO4 — CID 101169881

IUPAC[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H]2C(=O)C[C@@H]3CC[C@H]2N3)c1
InChIInChI=1S/C15H17NO4/c1-19-11-4-2-3-9(7-11)15(18)20-14-12-6-5-10(16-12)8-13(14)17/h2-4,7,10,12,14,16H,5-6,8H2,1H3/t10-,12+,14+/m0/s1
InChIKeySLXOIWCOWTVKTH-ZKYQVNSYSA-N
MW275.30 g/mol
LogP1.31
Rot. Bonds3

About [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate

[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate (PubChem CID 101169881) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate
PubChem CID101169881
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H]2C(=O)C[C@@H]3CC[C@H]2N3)c1
InChIInChI=1S/C15H17NO4/c1-19-11-4-2-3-9(7-11)15(18)20-14-12-6-5-10(16-12)8-13(14)17/h2-4,7,10,12,14,16H,5-6,8H2,1H3/t10-,12+,14+/m0/s1
InChIKeySLXOIWCOWTVKTH-ZKYQVNSYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
CID 11276989
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
2-adamantyl 3-methoxybenzoate
CID 530487
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
N-[(1R)-1-(3-methoxyphenyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81373141
1-(3-methoxybenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131640170
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate (CID 101169881) is [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H]2C(=O)C[C@@H]3CC[C@H]2N3)c1.
What is the InChIKey of [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate?
The InChIKey is SLXOIWCOWTVKTH-ZKYQVNSYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-11-4-2-3-9(7-11)15(18)20-14-12-6-5-10(16-12)8-13(14)17/h2-4,7,10,12,14,16H,5-6,8H2,1H3/t10-,12+,14+/m0/s1.
What are the key properties of [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate?
[(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate has a molecular weight of 275.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-3-oxo-8-azabicyclo[3.2.1]octan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 101169881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).