ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C23H32N2O4 — CID 164699365

IUPACethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(N2CCOCC2)c(C)c1
InChIInChI=1S/C23H32N2O4/c1-4-23(22(27)29-5-2)15-18-7-9-20(23)25(18)21(26)17-6-8-19(16(3)14-17)24-10-12-28-13-11-24/h6,8,14,18,20H,4-5,7,9-13,15H2,1-3H3/t18-,20+,23+/m1/s1
InChIKeyDCRKFDKGFZSWSF-RFWXGWTQSA-N
MW400.52 g/mol
LogP3.17
Rot. Bonds5

About ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164699365) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164699365
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nameethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(N2CCOCC2)c(C)c1
InChIInChI=1S/C23H32N2O4/c1-4-23(22(27)29-5-2)15-18-7-9-20(23)25(18)21(26)17-6-8-19(16(3)14-17)24-10-12-28-13-11-24/h6,8,14,18,20H,4-5,7,9-13,15H2,1-3H3/t18-,20+,23+/m1/s1
InChIKeyDCRKFDKGFZSWSF-RFWXGWTQSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
ethyl (1S,2S,4R)-2-ethyl-7-(quinoline-6-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164694293
ethyl (1S,2S,4R)-2-ethyl-7-(pyridazine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688520
ethyl (1S,2S,4R)-2-ethyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164693278
ethyl (1S,2S,4R)-2-ethyl-7-[4-(1H-pyrazol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164699771
ethyl (1S,2S,4R)-2-ethyl-7-[3-(1H-pyrazol-4-yl)benzoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690261
ethyl (1S,2S,4R)-2-ethyl-7-(2-pyrazol-1-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688116
ethyl (1S,2S,4R)-7-(2H-benzotriazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698554
2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 167887586
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688822
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164699365) is ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)c1ccc(N2CCOCC2)c(C)c1.
What is the InChIKey of ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DCRKFDKGFZSWSF-RFWXGWTQSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-23(22(27)29-5-2)15-18-7-9-20(23)25(18)21(26)17-6-8-19(16(3)14-17)24-10-12-28-13-11-24/h6,8,14,18,20H,4-5,7,9-13,15H2,1-3H3/t18-,20+,23+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-ethyl-7-(3-methyl-4-morpholin-4-ylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164699365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).