tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

C16H24Br2N2O3 — CID 107249143

IUPACtert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Br)o2)C1
InChIInChI=1S/C16H24Br2N2O3/c1-16(2,3)23-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)22-12/h8,11,19H,4-7,9-10H2,1-3H3
InChIKeyDPQKFYXRPFNOHF-UHFFFAOYSA-N
MW452.19 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249143) has the molecular formula C16H24Br2N2O3 and a molecular weight of 452.19 g/mol. Its IUPAC name is tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107249143
Molecular FormulaC16H24Br2N2O3
Molecular Weight452.19 g/mol
Exact Mass450.02
IUPAC Nametert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Br)o2)C1
InChIInChI=1S/C16H24Br2N2O3/c1-16(2,3)23-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)22-12/h8,11,19H,4-7,9-10H2,1-3H3
InChIKeyDPQKFYXRPFNOHF-UHFFFAOYSA-N
XLogP4.54
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl 6-[(4,5-dibromofuran-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238791
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[2-[(3-aminothiophen-2-yl)methylamino]ethyl]piperidine-1-carboxylate
CID 107249854
tert-butyl 3-[2-(oxan-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 103745414
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 3-[2-(4-methylsulfanylbutylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249127
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (CID 107249143) is tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Br)o2)C1.
What is the InChIKey of tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is DPQKFYXRPFNOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2N2O3/c1-16(2,3)23-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)22-12/h8,11,19H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 452.19 g/mol, XLogP of 4.54, 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-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).