methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate

C20H23NO4 — CID 102479202

IUPACmethyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate
SMILESCCOC(=O)/C=C1/CC[C@H]2C=C(C(=O)OC)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-25-18(22)11-15-9-10-16-12-17(20(23)24-2)19(15)21(16)13-14-7-5-4-6-8-14/h4-8,11-12,16,19H,3,9-10,13H2,1-2H3/b15-11-/t16-,19+/m0/s1
InChIKeyCFAKHHZFSMTDGL-IDSADKGKSA-N
MW341.41 g/mol
LogP2.62
Rot. Bonds5

About methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate

methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate (PubChem CID 102479202) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate
PubChem CID102479202
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate
SMILESCCOC(=O)/C=C1/CC[C@H]2C=C(C(=O)OC)[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H23NO4/c1-3-25-18(22)11-15-9-10-16-12-17(20(23)24-2)19(15)21(16)13-14-7-5-4-6-8-14/h4-8,11-12,16,19H,3,9-10,13H2,1-2H3/b15-11-/t16-,19+/m0/s1
InChIKeyCFAKHHZFSMTDGL-IDSADKGKSA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate with MolForge

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Related Compounds

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dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
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ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
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ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate?
The IUPAC name of methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate (CID 102479202) is methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate is CCOC(=O)/C=C1/CC[C@H]2C=C(C(=O)OC)[C@@H]1N2Cc1ccccc1.
What is the InChIKey of methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate?
The InChIKey is CFAKHHZFSMTDGL-IDSADKGKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-25-18(22)11-15-9-10-16-12-17(20(23)24-2)19(15)21(16)13-14-7-5-4-6-8-14/h4-8,11-12,16,19H,3,9-10,13H2,1-2H3/b15-11-/t16-,19+/m0/s1.
What are the key properties of methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate?
methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4Z,5R)-8-benzyl-4-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]oct-6-ene-6-carboxylate is sourced from PubChem (CID 102479202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).