methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate

C17H21NO6S — CID 162413480

IUPACmethyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H]1COC(C)=O
InChIInChI=1S/C17H21NO6S/c1-11(19)23-10-14-15(24-12(2)20)9-16(18(14)17(21)22-3)25-13-7-5-4-6-8-13/h4-8,14-16H,9-10H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyFIBNRFQSIGZGQN-ARFHVFGLSA-N
MW367.42 g/mol
LogP2.44
Rot. Bonds5

About methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate

methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate (PubChem CID 162413480) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate
PubChem CID162413480
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Namemethyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H]1COC(C)=O
InChIInChI=1S/C17H21NO6S/c1-11(19)23-10-14-15(24-12(2)20)9-16(18(14)17(21)22-3)25-13-7-5-4-6-8-13/h4-8,14-16H,9-10H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyFIBNRFQSIGZGQN-ARFHVFGLSA-N
XLogP2.44
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate (CID 162413480) is methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](Sc2ccccc2)C[C@@H](OC(C)=O)[C@@H]1COC(C)=O.
What is the InChIKey of methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is FIBNRFQSIGZGQN-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-11(19)23-10-14-15(24-12(2)20)9-16(18(14)17(21)22-3)25-13-7-5-4-6-8-13/h4-8,14-16H,9-10H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate?
methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-phenylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162413480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).