methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

C22H25N5O4S — CID 45227333

IUPACmethyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccsc3)C2)nn1
InChIInChI=1S/C22H25N5O4S/c1-30-18-5-3-15(4-6-18)10-23-21(28)20-9-17(12-26(20)11-16-7-8-32-14-16)27-13-19(24-25-27)22(29)31-2/h3-8,13-14,17,20H,9-12H2,1-2H3,(H,23,28)/t17-,20-/m0/s1
InChIKeyXXEZPEIGMUOIMP-PXNSSMCTSA-N
MW455.54 g/mol
LogP2.27
Rot. Bonds8

About methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45227333) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45227333
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Namemethyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccsc3)C2)nn1
InChIInChI=1S/C22H25N5O4S/c1-30-18-5-3-15(4-6-18)10-23-21(28)20-9-17(12-26(20)11-16-7-8-32-14-16)27-13-19(24-25-27)22(29)31-2/h3-8,13-14,17,20H,9-12H2,1-2H3,(H,23,28)/t17-,20-/m0/s1
InChIKeyXXEZPEIGMUOIMP-PXNSSMCTSA-N
XLogP2.27
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 45227333) is methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(Cc3ccsc3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is XXEZPEIGMUOIMP-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-30-18-5-3-15(4-6-18)10-23-21(28)20-9-17(12-26(20)11-16-7-8-32-14-16)27-13-19(24-25-27)22(29)31-2/h3-8,13-14,17,20H,9-12H2,1-2H3,(H,23,28)/t17-,20-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,5S)-5-[(4-methoxyphenyl)methylcarbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45227333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).