methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate

C18H20N4O3 — CID 42240211

IUPACmethyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C18H20N4O3/c1-25-18(24)16-10-6-12-22(16)17(23)15-13-21(20-19-15)11-5-9-14-7-3-2-4-8-14/h2-5,7-9,13,16H,6,10-12H2,1H3/b9-5+/t16-/m0/s1
InChIKeyRAFSEGSPKLVZMB-RDTXFTJFSA-N
MW340.38 g/mol
LogP1.77
Rot. Bonds5

About methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 42240211) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID42240211
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namemethyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1
InChIInChI=1S/C18H20N4O3/c1-25-18(24)16-10-6-12-22(16)17(23)15-13-21(20-19-15)11-5-9-14-7-3-2-4-8-14/h2-5,7-9,13,16H,6,10-12H2,1H3/b9-5+/t16-/m0/s1
InChIKeyRAFSEGSPKLVZMB-RDTXFTJFSA-N
XLogP1.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 42240211) is methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cn(C/C=C/c2ccccc2)nn1.
What is the InChIKey of methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is RAFSEGSPKLVZMB-RDTXFTJFSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-25-18(24)16-10-6-12-22(16)17(23)15-13-21(20-19-15)11-5-9-14-7-3-2-4-8-14/h2-5,7-9,13,16H,6,10-12H2,1H3/b9-5+/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(E)-3-phenylprop-2-enyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42240211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).