tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate

C16H24BrFN2O2S — CID 169245564

IUPACtert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
SMILESCC(c1scc(Br)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H24BrFN2O2S/c1-10(14-13(18)12(17)9-23-14)20(11-5-6-11)8-7-19-15(21)22-16(2,3)4/h9-11H,5-8H2,1-4H3,(H,19,21)
InChIKeyUFMPPIIYRDHQII-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate

tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate (PubChem CID 169245564) has the molecular formula C16H24BrFN2O2S and a molecular weight of 407.35 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
PubChem CID169245564
Molecular FormulaC16H24BrFN2O2S
Molecular Weight407.35 g/mol
Exact Mass406.07
IUPAC Nametert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate
SMILESCC(c1scc(Br)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C16H24BrFN2O2S/c1-10(14-13(18)12(17)9-23-14)20(11-5-6-11)8-7-19-15(21)22-16(2,3)4/h9-11H,5-8H2,1-4H3,(H,19,21)
InChIKeyUFMPPIIYRDHQII-UHFFFAOYSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate (CID 169245564) is tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate is CC(c1scc(Br)c1F)N(CCNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
The InChIKey is UFMPPIIYRDHQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2O2S/c1-10(14-13(18)12(17)9-23-14)20(11-5-6-11)8-7-19-15(21)22-16(2,3)4/h9-11H,5-8H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate has a molecular weight of 407.35 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-bromo-3-fluorothiophen-2-yl)ethyl-cyclopropylamino]ethyl]carbamate is sourced from PubChem (CID 169245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).