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

C16H24BrClN2O2S — CID 107249084

IUPACtert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)23-12/h8,11,19H,4-7,9-10H2,1-3H3
InChIKeyBBBZFWKLZKQJGV-UHFFFAOYSA-N
MW423.80 g/mol
LogP4.90
Rot. Bonds5

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

tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107249084) has the molecular formula C16H24BrClN2O2S and a molecular weight of 423.80 g/mol. Its IUPAC name is tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107249084
Molecular FormulaC16H24BrClN2O2S
Molecular Weight423.80 g/mol
Exact Mass422.04
IUPAC Nametert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Cl)s2)C1
InChIInChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)23-12/h8,11,19H,4-7,9-10H2,1-3H3
InChIKeyBBBZFWKLZKQJGV-UHFFFAOYSA-N
XLogP4.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.80
LogP ≤ 54.90
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 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 3-[2-[(4,5-dibromofuran-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249143
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl (3S)-3-[[(4,5-dibromothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 69106743
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (CID 107249084) is tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNCc2cc(Br)c(Cl)s2)C1.
What is the InChIKey of tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is BBBZFWKLZKQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2S/c1-16(2,3)22-15(21)20-7-5-11(10-20)4-6-19-9-12-8-13(17)14(18)23-12/h8,11,19H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 423.80 g/mol, XLogP of 4.90, 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-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).