[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H23ClN2O5S — CID 7534266

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C18H23ClN2O5S/c1-13(17(22)20-10-2-3-11-20)26-18(23)16-5-4-12-21(16)27(24,25)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyCLLVHPPALMUUNK-BBRMVZONSA-N
MW414.91 g/mol
LogP2.05
Rot. Bonds5

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 7534266) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID7534266
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C18H23ClN2O5S/c1-13(17(22)20-10-2-3-11-20)26-18(23)16-5-4-12-21(16)27(24,25)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3/t13-,16-/m0/s1
InChIKeyCLLVHPPALMUUNK-BBRMVZONSA-N
XLogP2.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42898353
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 95118069
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8982343
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 124825743
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 51729748
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931571
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617609

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 7534266) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is C[C@H](OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is CLLVHPPALMUUNK-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c1-13(17(22)20-10-2-3-11-20)26-18(23)16-5-4-12-21(16)27(24,25)15-8-6-14(19)7-9-15/h6-9,13,16H,2-5,10-12H2,1H3/t13-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 7534266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).