[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C20H25N3O4 — CID 7808304

IUPAC[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H25N3O4/c1-13-5-4-6-14(2)23(13)19(25)15(3)27-20(26)16-7-9-17(10-8-16)22-18(24)11-12-21/h7-10,13-15H,4-6,11H2,1-3H3,(H,22,24)/t13-,14+,15-/m1/s1
InChIKeyGULIHPJJERPZFP-QLFBSQMISA-N
MW371.44 g/mol
LogP2.87
Rot. Bonds5

About [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 7808304) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID7808304
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H25N3O4/c1-13-5-4-6-14(2)23(13)19(25)15(3)27-20(26)16-7-9-17(10-8-16)22-18(24)11-12-21/h7-10,13-15H,4-6,11H2,1-3H3,(H,22,24)/t13-,14+,15-/m1/s1
InChIKeyGULIHPJJERPZFP-QLFBSQMISA-N
XLogP2.87
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901070
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504419
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 7448357
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808312
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662951
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662894
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 7808304) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is GULIHPJJERPZFP-QLFBSQMISA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-5-4-6-14(2)23(13)19(25)15(3)27-20(26)16-7-9-17(10-8-16)22-18(24)11-12-21/h7-10,13-15H,4-6,11H2,1-3H3,(H,22,24)/t13-,14+,15-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 7808304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).