benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H17NO3 — CID 10890604

IUPACbenzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
InChIKeyRMIQGRJJCNFRRU-BETUJISGSA-N
MW259.30 g/mol
LogP2.52
Rot. Bonds2

About benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 10890604) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID10890604
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namebenzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
InChIKeyRMIQGRJJCNFRRU-BETUJISGSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 10890604) is benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C1C[C@H]2CC[C@@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RMIQGRJJCNFRRU-BETUJISGSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+.
What are the key properties of benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 10890604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).