benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate

C17H25NO2S2 — CID 101064056

IUPACbenzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
SMILESCCSC(SCC)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO2S2/c1-3-21-16(22-4-2)15-11-8-12-18(15)17(19)20-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3/t15-/m1/s1
InChIKeyOGOVTMRHDOPIEM-OAHLLOKOSA-N
MW339.53 g/mol
LogP4.62
Rot. Bonds7

About benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 101064056) has the molecular formula C17H25NO2S2 and a molecular weight of 339.53 g/mol. Its IUPAC name is benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
PubChem CID101064056
Molecular FormulaC17H25NO2S2
Molecular Weight339.53 g/mol
Exact Mass339.13
IUPAC Namebenzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
SMILESCCSC(SCC)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO2S2/c1-3-21-16(22-4-2)15-11-8-12-18(15)17(19)20-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3/t15-/m1/s1
InChIKeyOGOVTMRHDOPIEM-OAHLLOKOSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
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benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
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benzyl (2S)-2-[(1S)-1-(ethylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97177443
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
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CID 10869549

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate (CID 101064056) is benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate is CCSC(SCC)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OGOVTMRHDOPIEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO2S2/c1-3-21-16(22-4-2)15-11-8-12-18(15)17(19)20-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 339.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101064056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).