tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate

C12H23NO5S — CID 81004501

IUPACtert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOCCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)10-6-5-7-13(10)19(15,16)9-8-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCJLSIYZVBJWPML-JTQLQIEISA-N
MW293.38 g/mol
LogP0.77
Rot. Bonds5

About tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 81004501) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID81004501
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Nametert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOCCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)10-6-5-7-13(10)19(15,16)9-8-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyCJLSIYZVBJWPML-JTQLQIEISA-N
XLogP0.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate (CID 81004501) is tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate is COCCS(=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is CJLSIYZVBJWPML-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)10-6-5-7-13(10)19(15,16)9-8-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81004501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).