methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

C22H24ClN5O4 — CID 26331857

IUPACmethyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccco3)C2)nn1
InChIInChI=1S/C22H24ClN5O4/c1-31-22(30)19-14-28(26-25-19)17-11-20(27(12-17)13-18-6-3-9-32-18)21(29)24-8-7-15-4-2-5-16(23)10-15/h2-6,9-10,14,17,20H,7-8,11-13H2,1H3,(H,24,29)/t17-,20-/m0/s1
InChIKeyJTOKNAVBDGGMRO-PXNSSMCTSA-N
MW457.92 g/mol
LogP2.49
Rot. Bonds8

About methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 26331857) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID26331857
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Namemethyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccco3)C2)nn1
InChIInChI=1S/C22H24ClN5O4/c1-31-22(30)19-14-28(26-25-19)17-11-20(27(12-17)13-18-6-3-9-32-18)21(29)24-8-7-15-4-2-5-16(23)10-15/h2-6,9-10,14,17,20H,7-8,11-13H2,1H3,(H,24,29)/t17-,20-/m0/s1
InChIKeyJTOKNAVBDGGMRO-PXNSSMCTSA-N
XLogP2.49
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(3R,5S)-1-benzyl-5-[2-(3-chlorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42452568
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 91940681
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 31016075
methyl 1-[(3R,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45211319
methyl 1-[(3S,5S)-1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26354940
methyl 1-[(3S,5S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 42500577
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853041
dimethyl 1-[(3S,5S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-5-(furan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]triazole-4,5-dicarboxylate
CID 45181630
N-[2-(3-chlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119688217
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45207428
methyl 1-[(3R,5S)-5-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56853618
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 26331857) is methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccco3)C2)nn1.
What is the InChIKey of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is JTOKNAVBDGGMRO-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-31-22(30)19-14-28(26-25-19)17-11-20(27(12-17)13-18-6-3-9-32-18)21(29)24-8-7-15-4-2-5-16(23)10-15/h2-6,9-10,14,17,20H,7-8,11-13H2,1H3,(H,24,29)/t17-,20-/m0/s1.
What are the key properties of methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 457.92 g/mol, XLogP of 2.49, 8 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-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 26331857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).