benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate

C18H24N2O3 — CID 10710522

IUPACbenzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
SMILESCC[C@@H]1NC(=O)C[C@H]2CCC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O3/c1-2-15-16-10-6-9-14(11-17(21)19-15)20(16)18(22)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyLBQJSHNMVAXKKS-PMPSAXMXSA-N
MW316.40 g/mol
LogP2.84
Rot. Bonds3

About benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate

benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate (PubChem CID 10710522) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
PubChem CID10710522
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Namebenzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
SMILESCC[C@@H]1NC(=O)C[C@H]2CCC[C@@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O3/c1-2-15-16-10-6-9-14(11-17(21)19-15)20(16)18(22)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyLBQJSHNMVAXKKS-PMPSAXMXSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate with MolForge

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Related Compounds

benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(3-methylbut-2-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972193
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate?
The IUPAC name of benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate (CID 10710522) is benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate.
What is the SMILES notation for benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate?
The canonical SMILES for benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate is CC[C@@H]1NC(=O)C[C@H]2CCC[C@@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate?
The InChIKey is LBQJSHNMVAXKKS-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-15-16-10-6-9-14(11-17(21)19-15)20(16)18(22)23-12-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,21)/t14-,15+,16+/m1/s1.
What are the key properties of benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate?
benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,6R)-2-ethyl-4-oxo-3,10-diazabicyclo[4.3.1]decane-10-carboxylate is sourced from PubChem (CID 10710522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).