ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate

C20H29NO3 — CID 145402428

IUPACethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCC.COC(=O)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2
InChIInChI=1S/C18H23NO3.C2H6/c1-22-16(21)18-10-7-17(8-11-18,9-12-18)15(20)19-13-14-5-3-2-4-6-14;1-2/h2-6H,7-13H2,1H3,(H,19,20);1-2H3
InChIKeyISTTUHNAOGENDG-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.84
Rot. Bonds4

About ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate

ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 145402428) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID145402428
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCC.COC(=O)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2
InChIInChI=1S/C18H23NO3.C2H6/c1-22-16(21)18-10-7-17(8-11-18,9-12-18)15(20)19-13-14-5-3-2-4-6-14;1-2/h2-6H,7-13H2,1H3,(H,19,20);1-2H3
InChIKeyISTTUHNAOGENDG-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate (CID 145402428) is ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate is CC.COC(=O)C12CCC(C(=O)NCc3ccccc3)(CC1)CC2.
What is the InChIKey of ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ISTTUHNAOGENDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.C2H6/c1-22-16(21)18-10-7-17(8-11-18,9-12-18)15(20)19-13-14-5-3-2-4-6-14;1-2/h2-6H,7-13H2,1H3,(H,19,20);1-2H3.
What are the key properties of ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate?
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 145402428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).