tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

C16H27N3O2S — CID 103782472

IUPACtert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(NCCC1CCN(C(=O)OC(C)(C)C)C1)c1cncs1
InChIInChI=1S/C16H27N3O2S/c1-12(14-9-17-11-22-14)18-7-5-13-6-8-19(10-13)15(20)21-16(2,3)4/h9,11-13,18H,5-8,10H2,1-4H3
InChIKeyYLUMIPNRKAKOCZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 103782472) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID103782472
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Nametert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(NCCC1CCN(C(=O)OC(C)(C)C)C1)c1cncs1
InChIInChI=1S/C16H27N3O2S/c1-12(14-9-17-11-22-14)18-7-5-13-6-8-19(10-13)15(20)21-16(2,3)4/h9,11-13,18H,5-8,10H2,1-4H3
InChIKeyYLUMIPNRKAKOCZ-UHFFFAOYSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate (CID 103782472) is tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is CC(NCCC1CCN(C(=O)OC(C)(C)C)C1)c1cncs1.
What is the InChIKey of tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is YLUMIPNRKAKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(14-9-17-11-22-14)18-7-5-13-6-8-19(10-13)15(20)21-16(2,3)4/h9,11-13,18H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 325.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-(1,3-thiazol-5-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103782472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).