[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate

C15H18ClNO2 — CID 6936122

IUPAC[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXWGMSARSNQYGGL-STQMWFEESA-N
MW279.77 g/mol
LogP3.12
Rot. Bonds2

About [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate (PubChem CID 6936122) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
PubChem CID6936122
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXWGMSARSNQYGGL-STQMWFEESA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate with MolForge

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Related Compounds

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate
CID 6328639
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-(4-chlorophenyl)-3-pyridin-4-ylprop-2-enoate
CID 20840882
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
CID 20838551
[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 727068
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 6928569

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate (CID 6936122) is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate is CN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
The InChIKey is XWGMSARSNQYGGL-STQMWFEESA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate?
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate has a molecular weight of 279.77 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 6936122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).