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

C19H23NO5 — CID 657474

IUPACdimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO5/c1-24-16(21)14-12-8-10-19(11-9-12,15(14)17(22)25-2)18(23)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t12?,14-,15+,19?/m1/s1
InChIKeyZZMICILTEVANSS-IIYOLHEUSA-N
MW345.39 g/mol
LogP2.39
Rot. Bonds4

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

dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 657474) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID657474
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Namedimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@@H]1C(=O)OC
InChIInChI=1S/C19H23NO5/c1-24-16(21)14-12-8-10-19(11-9-12,15(14)17(22)25-2)18(23)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t12?,14-,15+,19?/m1/s1
InChIKeyZZMICILTEVANSS-IIYOLHEUSA-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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Related Compounds

3-[(4-Isopropylanilino)carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 3357915
1,2-Dimethyl-3-phenylcarbamoyl-cyclohexanecarboxylic acid
CID 3131224
methyl 3-[(1S,2S,4aR,4bS,6aS,9S,10aR,12aR)-1,4a,4b,6a,9-pentamethyl-12-oxo-9-(phenylcarbamoyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,10,10a,12a-decahydrochrysen-1-yl]propanoate
CID 44572994
3-(Anilinocarbonyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid
CID 363411
Dimethyl 2-(phenylcarbamoyl)bicyclo[2.2.2]octane-1,3-dicarboxylate
CID 4978397
Methyl 2-(phenylcarbamoyl)cyclohexane-1-carboxylate
CID 348015
Dimethyl (1r,4ar,4br,6r,10ar,11r,12s)-1,4a-dimethyl-1-(phenylcarbamoyl)-7-(propan-2-yl)-2,3,4,4a,4b,5,6,9,10,10a-decahydro-1h-8a,6-ethano-phenanthrene-11,12-dicarboxylate
CID 134158612
ethyl (3R)-2,6'-dioxospiro[1H-indole-3,3'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 135054509
Methyl 4-(o-tolylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 165437834
3-[(3-Fluorophenyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4343146
3-[(4-Fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6465939
3-[(5-Fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6467747

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate (CID 657474) is dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate is COC(=O)[C@@H]1C2CCC(C(=O)Nc3ccccc3)(CC2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is ZZMICILTEVANSS-IIYOLHEUSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-16(21)14-12-8-10-19(11-9-12,15(14)17(22)25-2)18(23)20-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,20,23)/t12?,14-,15+,19?/m1/s1.
What are the key properties of dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate?
dimethyl (2R,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-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,3R)-1-(phenylcarbamoyl)bicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 657474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).