tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate

C21H33N3O4S — CID 69335192

IUPACtert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)CCc1cnc(N2C[C@@H](N3CCCCC3)C[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C21H33N3O4S/c1-21(2,3)28-19(26)17-12-15(23-10-6-5-7-11-23)14-24(17)20-22-13-16(29-20)8-9-18(25)27-4/h13,15,17H,5-12,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyLZYRNODFIQMCOI-RDJZCZTQSA-N
MW423.58 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate

tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate (PubChem CID 69335192) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate
PubChem CID69335192
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Nametert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)CCc1cnc(N2C[C@@H](N3CCCCC3)C[C@H]2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C21H33N3O4S/c1-21(2,3)28-19(26)17-12-15(23-10-6-5-7-11-23)14-24(17)20-22-13-16(29-20)8-9-18(25)27-4/h13,15,17H,5-12,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyLZYRNODFIQMCOI-RDJZCZTQSA-N
XLogP3.02
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate (CID 69335192) is tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate is COC(=O)CCc1cnc(N2C[C@@H](N3CCCCC3)C[C@H]2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate?
The InChIKey is LZYRNODFIQMCOI-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-21(2,3)28-19(26)17-12-15(23-10-6-5-7-11-23)14-24(17)20-22-13-16(29-20)8-9-18(25)27-4/h13,15,17H,5-12,14H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69335192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).