diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate

C18H27NO5 — CID 10616919

IUPACdiethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1C[C@H]2C=C[C@@H]1CC2)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H27NO5/c1-4-23-16(21)18(19-12(3)20,17(22)24-5-2)11-15-10-13-6-8-14(15)9-7-13/h6,8,13-15H,4-5,7,9-11H2,1-3H3,(H,19,20)/t13-,14+,15+/m0/s1
InChIKeyMQSKYLZFXDHAHH-RRFJBIMHSA-N
MW337.42 g/mol
LogP1.98
Rot. Bonds7

About diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate

diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate (PubChem CID 10616919) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
PubChem CID10616919
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namediethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
SMILESCCOC(=O)C(C[C@H]1C[C@H]2C=C[C@@H]1CC2)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H27NO5/c1-4-23-16(21)18(19-12(3)20,17(22)24-5-2)11-15-10-13-6-8-14(15)9-7-13/h6,8,13-15H,4-5,7,9-11H2,1-3H3,(H,19,20)/t13-,14+,15+/m0/s1
InChIKeyMQSKYLZFXDHAHH-RRFJBIMHSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate with MolForge

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Related Compounds

2-(2-bicyclo[2.2.2]oct-5-enyl)ethyl acetate
CID 13457032
ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
CID 21348826
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
CID 170636666
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
CID 156682394
diethyl 2-acetamido-2-(cyclododeca-1,2-dien-1-ylmethyl)propanedioate
CID 101408407
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate (CID 10616919) is diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate is CCOC(=O)C(C[C@H]1C[C@H]2C=C[C@@H]1CC2)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate?
The InChIKey is MQSKYLZFXDHAHH-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-23-16(21)18(19-12(3)20,17(22)24-5-2)11-15-10-13-6-8-14(15)9-7-13/h6,8,13-15H,4-5,7,9-11H2,1-3H3,(H,19,20)/t13-,14+,15+/m0/s1.
What are the key properties of diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate has a molecular weight of 337.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate is sourced from PubChem (CID 10616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).