methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate

C19H25ClN2O6S — CID 58473883

IUPACmethyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C19H25ClN2O6S/c1-4-5-16(21-29(3,25)26)18(23)22-11-15(10-17(22)19(24)27-2)28-12-13-6-8-14(20)9-7-13/h4,6-9,15-17,21H,1,5,10-12H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyFRETZROYVQXZTL-ZACQAIPSSA-N
MW444.94 g/mol
LogP1.49
Rot. Bonds9

About methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 58473883) has the molecular formula C19H25ClN2O6S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate
PubChem CID58473883
Molecular FormulaC19H25ClN2O6S
Molecular Weight444.94 g/mol
Exact Mass444.11
IUPAC Namemethyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C19H25ClN2O6S/c1-4-5-16(21-29(3,25)26)18(23)22-11-15(10-17(22)19(24)27-2)28-12-13-6-8-14(20)9-7-13/h4,6-9,15-17,21H,1,5,10-12H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyFRETZROYVQXZTL-ZACQAIPSSA-N
XLogP1.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate (CID 58473883) is methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate is C=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is FRETZROYVQXZTL-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H25ClN2O6S/c1-4-5-16(21-29(3,25)26)18(23)22-11-15(10-17(22)19(24)27-2)28-12-13-6-8-14(20)9-7-13/h4,6-9,15-17,21H,1,5,10-12H2,2-3H3/t15-,16-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58473883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).