tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate

C15H25NO4S — CID 14181517

IUPACtert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4S/c1-10(9-21-11(2)17)13(18)16-8-6-7-12(16)14(19)20-15(3,4)5/h10,12H,6-9H2,1-5H3/t10?,12-/m0/s1
InChIKeyJPSIADUDULBMCR-KFJBMODSSA-N
MW315.44 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 14181517) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID14181517
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Nametert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4S/c1-10(9-21-11(2)17)13(18)16-8-6-7-12(16)14(19)20-15(3,4)5/h10,12H,6-9H2,1-5H3/t10?,12-/m0/s1
InChIKeyJPSIADUDULBMCR-KFJBMODSSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 14181517) is tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate is CC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is JPSIADUDULBMCR-KFJBMODSSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-10(9-21-11(2)17)13(18)16-8-6-7-12(16)14(19)20-15(3,4)5/h10,12H,6-9H2,1-5H3/t10?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 315.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14181517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).