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

C20H30N2O5S — CID 58985033

IUPACtert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](OC3CCC3)CN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(24)22-12-14(26-13-6-5-7-13)10-16(22)18-21-11-15(28-18)8-9-17(23)25-4/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyZJGCEJBEFIBTOK-HOCLYGCPSA-N
MW410.54 g/mol
LogP3.87
Rot. Bonds6

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

tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58985033) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58985033
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Nametert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](OC3CCC3)CN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C20H30N2O5S/c1-20(2,3)27-19(24)22-12-14(26-13-6-5-7-13)10-16(22)18-21-11-15(28-18)8-9-17(23)25-4/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyZJGCEJBEFIBTOK-HOCLYGCPSA-N
XLogP3.87
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 58985033) is tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)CCc1cnc([C@@H]2C[C@H](OC3CCC3)CN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZJGCEJBEFIBTOK-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-20(2,3)27-19(24)22-12-14(26-13-6-5-7-13)10-16(22)18-21-11-15(28-18)8-9-17(23)25-4/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-cyclobutyloxy-2-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58985033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).