methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate

C27H31N5O4 — CID 91940155

About methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 91940155) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
• PubChem CID: 91940155
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
• SMILES: COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC(C)=Cc3ccccc3)C2)nn1
• InChI: InChI=1S/C27H31N5O4/c1-19(13-20-7-5-4-6-8-20)16-31-17-22(32-18-24(29-30-32)27(34)36-3)14-25(31)26(33)28-15-21-9-11-23(35-2)12-10-21/h4-13,18,22,25H,14-17H2,1-3H3,(H,28,33)/t22-,25-/m0/s1
• InChIKey: OIQVQAAGWQIICO-DHLKQENFSA-N
• XLogP: 3.11
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate?

The IUPAC name of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 91940155) is methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate.

What is the SMILES notation for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate?

The canonical SMILES for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(CC(C)=Cc3ccccc3)C2)nn1.

What is the InChIKey of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate?

The InChIKey is OIQVQAAGWQIICO-DHLKQENFSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19(13-20-7-5-4-6-8-20)16-31-17-22(32-18-24(29-30-32)27(34)36-3)14-25(31)26(33)28-15-21-9-11-23(35-2)12-10-21/h4-13,18,22,25H,14-17H2,1-3H3,(H,28,33)/t22-,25-/m0/s1.

What are the key properties of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate?

methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(2-methyl-3-phenylprop-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 91940155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).