[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

C15H19NO3 — CID 44566992

IUPAC[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1C2C[C@H](O)CC1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11?,12-,13?,14-/m0/s1
InChIKeyKQVOSDJOQFJEOB-YIOUJQMASA-N
MW261.32 g/mol
LogP1.44
Rot. Bonds2

About [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate

[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (PubChem CID 44566992) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
PubChem CID44566992
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate
SMILESCN1C2C[C@H](O)CC1[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11?,12-,13?,14-/m0/s1
InChIKeyKQVOSDJOQFJEOB-YIOUJQMASA-N
XLogP1.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate 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

Tropanserin
CID 68600
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
Piperocaine
CID 10782
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate
CID 2837530
[(1r,5s)-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 11458897
[(1s,5r)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245678
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
Benzoyltropein
CID 10834
4-Piperidinol, 1-methyl-, benzoate, hydrochloride
CID 218206
Apohyoscine
CID 3083622
Benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 10105296
[(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
CID 53245679

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The IUPAC name of [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate (CID 44566992) is [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate.
What is the SMILES notation for [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The canonical SMILES for [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is CN1C2C[C@H](O)CC1[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
The InChIKey is KQVOSDJOQFJEOB-YIOUJQMASA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-11-7-12(17)9-13(16)14(8-11)19-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11?,12-,13?,14-/m0/s1.
What are the key properties of [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate?
[(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate has a molecular weight of 261.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] benzoate is sourced from PubChem (CID 44566992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).