[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate

C15H23NO3 — CID 89433368

IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate
SMILES[3H]CCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C15H23NO3/c1-2-18-10-9-16-15(17)19-11-14-12-7-5-3-4-6-8-13(12)14/h12-14H,2,5-11H2,1H3,(H,16,17)/t12-,13+,14?/i1T
InChIKeyYQUAZQMNVWBOLD-DUQMGVLWSA-N
MW267.36 g/mol
LogP2.19
Rot. Bonds7

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate (PubChem CID 89433368) has the molecular formula C15H23NO3 and a molecular weight of 267.36 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate.

Molecular Properties

Compound Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate
PubChem CID89433368
Molecular FormulaC15H23NO3
Molecular Weight267.36 g/mol
Exact Mass267.18
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate
SMILES[3H]CCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C15H23NO3/c1-2-18-10-9-16-15(17)19-11-14-12-7-5-3-4-6-8-13(12)14/h12-14H,2,5-11H2,1H3,(H,16,17)/t12-,13+,14?/i1T
InChIKeyYQUAZQMNVWBOLD-DUQMGVLWSA-N
XLogP2.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate (CID 89433368) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate is [3H]CCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?
The InChIKey is YQUAZQMNVWBOLD-DUQMGVLWSA-N. The full InChI is InChI=1S/C15H23NO3/c1-2-18-10-9-16-15(17)19-11-14-12-7-5-3-4-6-8-13(12)14/h12-14H,2,5-11H2,1H3,(H,16,17)/t12-,13+,14?/i1T.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate has a molecular weight of 267.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-(2-tritioethoxy)ethyl]carbamate is sourced from PubChem (CID 89433368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).