methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

C19H25ClN2O6S — CID 124797707

IUPACmethyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H25ClN2O6S/c1-11-8-17(12(2)7-14(11)20)29(26,27)22-6-4-5-15(22)18(24)21-10-13(23)9-16(21)19(25)28-3/h7-8,13,15-16,23H,4-6,9-10H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyZPMNAXXVSPZAGJ-IMJJTQAJSA-N
MW444.94 g/mol
LogP1.24
Rot. Bonds4

About methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 124797707) has the molecular formula C19H25ClN2O6S and a molecular weight of 444.94 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID124797707
Molecular FormulaC19H25ClN2O6S
Molecular Weight444.94 g/mol
Exact Mass444.11
IUPAC Namemethyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C19H25ClN2O6S/c1-11-8-17(12(2)7-14(11)20)29(26,27)22-6-4-5-15(22)18(24)21-10-13(23)9-16(21)19(25)28-3/h7-8,13,15-16,23H,4-6,9-10H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyZPMNAXXVSPZAGJ-IMJJTQAJSA-N
XLogP1.24
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate (CID 124797707) is methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ZPMNAXXVSPZAGJ-IMJJTQAJSA-N. The full InChI is InChI=1S/C19H25ClN2O6S/c1-11-8-17(12(2)7-14(11)20)29(26,27)22-6-4-5-15(22)18(24)21-10-13(23)9-16(21)19(25)28-3/h7-8,13,15-16,23H,4-6,9-10H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 124797707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).