[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate

C15H19NO2 — CID 71461680

IUPAC[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-11(17)18-15-8-13-7-14(15)16(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1
InChIKeyXFDLNDUXOKYOCU-NRXISQOPSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds3

About [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate

[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate (PubChem CID 71461680) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate.

Molecular Properties

Compound Name[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate
PubChem CID71461680
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2
InChIInChI=1S/C15H19NO2/c1-11(17)18-15-8-13-7-14(15)16(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1
InChIKeyXFDLNDUXOKYOCU-NRXISQOPSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The IUPAC name of [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate (CID 71461680) is [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate.
What is the SMILES notation for [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The canonical SMILES for [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate is CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2.
What is the InChIKey of [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The InChIKey is XFDLNDUXOKYOCU-NRXISQOPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(17)18-15-8-13-7-14(15)16(10-13)9-12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13?,14?,15-/m0/s1.
What are the key properties of [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
[(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate has a molecular weight of 245.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl] acetate is sourced from PubChem (CID 71461680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).