[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C15H18N2O4S — CID 11907611

IUPAC[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C15H18N2O4S/c1-11-5-7-13(8-6-11)22(19,20)17-9-3-4-14(17)15(18)21-12(2)10-16/h5-8,12,14H,3-4,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyDFLKJZSBCDMKRQ-JSGCOSHPSA-N
MW322.39 g/mol
LogP1.60
Rot. Bonds4

About [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11907611) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11907611
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](C)C#N)cc1
InChIInChI=1S/C15H18N2O4S/c1-11-5-7-13(8-6-11)22(19,20)17-9-3-4-14(17)15(18)21-12(2)10-16/h5-8,12,14H,3-4,9H2,1-2H3/t12-,14-/m0/s1
InChIKeyDFLKJZSBCDMKRQ-JSGCOSHPSA-N
XLogP1.60
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617609
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8982343
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10915768
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 16616657
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11907611) is [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](C)C#N)cc1.
What is the InChIKey of [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is DFLKJZSBCDMKRQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-11-5-7-13(8-6-11)22(19,20)17-9-3-4-14(17)15(18)21-12(2)10-16/h5-8,12,14H,3-4,9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11907611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).