(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

C15H18ClNO — CID 16753368

IUPAC(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+
InChIKeyUHYXSJKYMROJDA-OKILXGFUSA-N
MW263.77 g/mol
LogP3.08
Rot. Bonds3

About (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 16753368) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID16753368
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+
InChIKeyUHYXSJKYMROJDA-OKILXGFUSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one (CID 16753368) is (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Cl)cc1.
What is the InChIKey of (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UHYXSJKYMROJDA-OKILXGFUSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-12-3-1-11(2-4-12)7-8-17-13-5-6-14(17)10-15(18)9-13/h1-4,13-14H,5-10H2/t13-,14+.
What are the key properties of (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 263.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 16753368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).