tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

C15H20BrNO3S — CID 80998890

IUPACtert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C15H20BrNO3S/c1-9-8-11(21-12(9)16)13(18)17-7-5-6-10(17)14(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyWJOOXKOSXJAWJX-JTQLQIEISA-N
MW374.30 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 80998890) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID80998890
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Nametert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C15H20BrNO3S/c1-9-8-11(21-12(9)16)13(18)17-7-5-6-10(17)14(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyWJOOXKOSXJAWJX-JTQLQIEISA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-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 (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79982145
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
tert-butyl (2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 80998731
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
tert-butyl (2R)-1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 81000153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 80998890) is tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)sc1Br.
What is the InChIKey of tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WJOOXKOSXJAWJX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-9-8-11(21-12(9)16)13(18)17-7-5-6-10(17)14(19)20-15(2,3)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 80998890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).