benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate

C14H15NO3 — CID 146026710

IUPACbenzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C1CC2CC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c16-13-7-11-6-12(8-13)15(11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyWKUWXTRDQFJJEN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.13
Rot. Bonds2

About benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate

benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 146026710) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID146026710
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebenzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESO=C1CC2CC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c16-13-7-11-6-12(8-13)15(11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyWKUWXTRDQFJJEN-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
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 (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
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-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 146026710) is benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate is O=C1CC2CC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is WKUWXTRDQFJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-7-11-6-12(8-13)15(11)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate?
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 146026710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).