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

C15H17NO3 — CID 91663906

IUPACbenzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CC[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?/m0/s1
InChIKeyRMIQGRJJCNFRRU-UEWDXFNNSA-N
MW259.30 g/mol
LogP2.52
Rot. Bonds2

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

benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 91663906) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID91663906
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namebenzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CC[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?/m0/s1
InChIKeyRMIQGRJJCNFRRU-UEWDXFNNSA-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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Related Compounds

benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 3-oxo-7-phenylmethoxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372780
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 91663906) is benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C1CC2CC[C@@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RMIQGRJJCNFRRU-UEWDXFNNSA-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?/m0/s1.
What are the key properties of benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (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 (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 91663906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).