methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate

C18H22N4O3 — CID 25294725

IUPACmethyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/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/h2-4,7-8,13,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyRZXWZQBEHZVLAB-INIZCTEOSA-N
MW342.40 g/mol
LogP1.69
Rot. Bonds6

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

methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 25294725) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID25294725
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C18H22N4O3/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/h2-4,7-8,13,16H,5-6,9-12H2,1H3/t16-/m0/s1
InChIKeyRZXWZQBEHZVLAB-INIZCTEOSA-N
XLogP1.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 164614683
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 654312
[1-[1-(2-Phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45488294
Ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate
CID 51361327
1-[1-(2-fluorophenyl)ethyl]-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 3231003
methyl N-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}glycinate
CID 25454946
methyl 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinate
CID 42240211
1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinamide
CID 42593336
methyl 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperidinecarboxylate
CID 45188378
ethyl (4R)-3-[1-(2-ethoxy-2-oxoethyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70682720
ethyl (4R)-3-(1-benzyltriazole-4-carbonyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70684801
ethyl (4R)-3-[1-(6-hydroxyhexyl)triazole-4-carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 70691141

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 25294725) is methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCc2ccccc2)nn1.
What is the InChIKey of methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is RZXWZQBEHZVLAB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O3/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/h2-4,7-8,13,16H,5-6,9-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25294725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).