2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine

C13H20BrNS — CID 66466751

IUPAC2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine
SMILESCC(C)(C)C1(Cc2sccc2Br)CCCN1
InChIInChI=1S/C13H20BrNS/c1-12(2,3)13(6-4-7-15-13)9-11-10(14)5-8-16-11/h5,8,15H,4,6-7,9H2,1-3H3
InChIKeySYNRTNOYPQDGNG-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.22
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine

2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine (PubChem CID 66466751) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine
PubChem CID66466751
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine
SMILESCC(C)(C)C1(Cc2sccc2Br)CCCN1
InChIInChI=1S/C13H20BrNS/c1-12(2,3)13(6-4-7-15-13)9-11-10(14)5-8-16-11/h5,8,15H,4,6-7,9H2,1-3H3
InChIKeySYNRTNOYPQDGNG-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromothiophen-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580567
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024242
1-[(3-bromothiophen-2-yl)methyl]-4-tert-butylcycloheptan-1-amine
CID 65089915
1-(3-bromothiophen-2-yl)-N-[(2-ethylpyrrolidin-2-yl)methyl]methanamine
CID 83072733
1-(3-bromothiophen-2-yl)-N-[(2-propylpyrrolidin-2-yl)methyl]methanamine
CID 106976495
2-tert-butyl-2-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 66468109
6-[(2-tert-butylpyrrolidin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole
CID 113289246
2-tert-butyl-2-[(2,3-difluorophenyl)methyl]pyrrolidine
CID 66468331
2-tert-butyl-2-[(2,4-dichlorophenyl)methyl]pyrrolidine
CID 66468111
1-[(3-bromothiophen-2-yl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 64773953
[1-[(3-bromothiophen-2-yl)methyl]cyclohexyl]methanamine
CID 62724489
1-[(3-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 65149116

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine (CID 66466751) is 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine is CC(C)(C)C1(Cc2sccc2Br)CCCN1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine?
The InChIKey is SYNRTNOYPQDGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-12(2,3)13(6-4-7-15-13)9-11-10(14)5-8-16-11/h5,8,15H,4,6-7,9H2,1-3H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine?
2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine has a molecular weight of 302.28 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-2-tert-butylpyrrolidine is sourced from PubChem (CID 66466751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).