tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C13H23N3O3S — CID 67506319

IUPACtert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)19-12(18)16-7-9(14)6-10(16)11(17)15-4-5-20-8-15/h9-10H,4-8,14H2,1-3H3/t9-,10-/m0/s1
InChIKeyIPJJHFJFLXEYRZ-UWVGGRQHSA-N
MW301.41 g/mol
LogP0.86
Rot. Bonds1

About tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506319) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506319
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nametert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)19-12(18)16-7-9(14)6-10(16)11(17)15-4-5-20-8-15/h9-10H,4-8,14H2,1-3H3/t9-,10-/m0/s1
InChIKeyIPJJHFJFLXEYRZ-UWVGGRQHSA-N
XLogP0.86
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506319) is tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is IPJJHFJFLXEYRZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,3)19-12(18)16-7-9(14)6-10(16)11(17)15-4-5-20-8-15/h9-10H,4-8,14H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 301.41 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).