dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate

C19H23NO5 — CID 1398059

IUPACdimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO5/c1-24-17(22)14-12-8-10-19(11-9-12,18(23)25-2)15(14)16(21)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t12?,14-,15-,19?/m0/s1
InChIKeyAYBLBXOFNYOJJB-CNXDNABOSA-N
MW345.39 g/mol
LogP2.39
Rot. Bonds4

About dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate

dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate (PubChem CID 1398059) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
PubChem CID1398059
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Namedimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO5/c1-24-17(22)14-12-8-10-19(11-9-12,18(23)25-2)15(14)16(21)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t12?,14-,15-,19?/m0/s1
InChIKeyAYBLBXOFNYOJJB-CNXDNABOSA-N
XLogP2.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate (CID 1398059) is dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate is COC(=O)[C@H]1C2CCC(C(=O)OC)(CC2)[C@@H]1C(=O)Nc1ccccc1.
What is the InChIKey of dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate?
The InChIKey is AYBLBXOFNYOJJB-CNXDNABOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-17(22)14-12-8-10-19(11-9-12,18(23)25-2)15(14)16(21)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,21)/t12?,14-,15-,19?/m0/s1.
What are the key properties of dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate?
dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate has a molecular weight of 345.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate is sourced from PubChem (CID 1398059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).