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

C16H25BrN2O2S — CID 107244446

IUPACtert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCc1csc(Br)c1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-8-4-5-13(19)6-7-18-10-12-9-14(17)22-11-12/h9,11,13,18H,4-8,10H2,1-3H3
InChIKeyRHXZNYPCTLTXIK-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.39
Rot. Bonds5

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

tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244446) has the molecular formula C16H25BrN2O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107244446
Molecular FormulaC16H25BrN2O2S
Molecular Weight389.36 g/mol
Exact Mass388.08
IUPAC Nametert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNCc1csc(Br)c1
InChIInChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-8-4-5-13(19)6-7-18-10-12-9-14(17)22-11-12/h9,11,13,18H,4-8,10H2,1-3H3
InChIKeyRHXZNYPCTLTXIK-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249698
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244377
tert-butyl 2-[2-(2-methylpentylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244394
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (CID 107244446) is tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCNCc1csc(Br)c1.
What is the InChIKey of tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is RHXZNYPCTLTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2S/c1-16(2,3)21-15(20)19-8-4-5-13(19)6-7-18-10-12-9-14(17)22-11-12/h9,11,13,18H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).