tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate

C17H27BrN2O2S — CID 107092337

IUPACtert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1sccc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O2S/c1-5-19-14(10-15-13(18)7-9-23-15)12-6-8-20(11-12)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3
InChIKeyKXTACTDZTOMJNN-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.29
Rot. Bonds5

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

tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092337) has the molecular formula C17H27BrN2O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092337
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1sccc1Br)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27BrN2O2S/c1-5-19-14(10-15-13(18)7-9-23-15)12-6-8-20(11-12)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3
InChIKeyKXTACTDZTOMJNN-UHFFFAOYSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate (CID 107092337) is tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate is CCNC(Cc1sccc1Br)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is KXTACTDZTOMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-5-19-14(10-15-13(18)7-9-23-15)12-6-8-20(11-12)16(21)22-17(2,3)4/h7,9,12,14,19H,5-6,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).