1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate

C18H25NO4S — CID 88936156

IUPAC1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(Sc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-5-22-16(20)15-11-14(24-13-9-7-6-8-10-13)12-19(15)17(21)23-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14?,15-/m1/s1
InChIKeyWWUVXCFEUAMUBN-YSSOQSIOSA-N
MW351.47 g/mol
LogP3.72
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 88936156) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID88936156
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC(Sc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4S/c1-5-22-16(20)15-11-14(24-13-9-7-6-8-10-13)12-19(15)17(21)23-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14?,15-/m1/s1
InChIKeyWWUVXCFEUAMUBN-YSSOQSIOSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
CID 58003796
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate (CID 88936156) is 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC(Sc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is WWUVXCFEUAMUBN-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-5-22-16(20)15-11-14(24-13-9-7-6-8-10-13)12-19(15)17(21)23-18(2,3)4/h6-10,14-15H,5,11-12H2,1-4H3/t14?,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 88936156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).