2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate

C14H17NO5S2 — CID 88805438

IUPAC2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(SCCS(=O)(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C14H17NO5S2/c16-13(12-7-4-8-15-12)20-22(18,19)10-9-21-14(17)11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1
InChIKeyYNQQWDVJRVPNEI-LBPRGKRZSA-N
MW343.43 g/mol
LogP1.18
Rot. Bonds6

About 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate

2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 88805438) has the molecular formula C14H17NO5S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate
PubChem CID88805438
Molecular FormulaC14H17NO5S2
Molecular Weight343.43 g/mol
Exact Mass343.05
IUPAC Name2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(SCCS(=O)(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C14H17NO5S2/c16-13(12-7-4-8-15-12)20-22(18,19)10-9-21-14(17)11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1
InChIKeyYNQQWDVJRVPNEI-LBPRGKRZSA-N
XLogP1.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
phenyl(piperidin-2-yl)methanone
CID 19772085
(2-benzamido-5-chloro-4-methylphenyl)sulfonyl (2S)-pyrrolidine-2-carboxylate
CID 87857966
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
(2-deuteriophenyl) (2S)-pyrrolidine-2-carboxylate
CID 91093438
azetidin-2-yl(phenyl)methanone
CID 84651225
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
CID 74764862
(4-phenylmethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82550160
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280

Frequently Asked Questions

What is the IUPAC name of 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate (CID 88805438) is 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate is O=C(SCCS(=O)(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is YNQQWDVJRVPNEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO5S2/c16-13(12-7-4-8-15-12)20-22(18,19)10-9-21-14(17)11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m0/s1.
What are the key properties of 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate?
2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylsulfanylethylsulfonyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88805438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).