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

C15H18ClNO2 — CID 11425966

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?
InChIKeyUFYVJVZKHDCQOH-PBWFPOADSA-N
MW279.77 g/mol
LogP3.12
Rot. Bonds2

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

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate (PubChem CID 11425966) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate
PubChem CID11425966
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?
InChIKeyUFYVJVZKHDCQOH-PBWFPOADSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate (CID 11425966) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate?
The InChIKey is UFYVJVZKHDCQOH-PBWFPOADSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-17-12-5-6-13(17)9-14(8-12)19-15(18)10-3-2-4-11(16)7-10/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-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 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-chlorobenzoate is sourced from PubChem (CID 11425966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).