tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate

C14H17Br2NO3S — CID 103774540

IUPACtert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H17Br2NO3S/c1-14(2,3)20-13(19)9-5-4-6-17(9)12(18)8-7-10(15)21-11(8)16/h7,9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeySDWAUSLUQJOPCV-SECBINFHSA-N
MW439.17 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 103774540) has the molecular formula C14H17Br2NO3S and a molecular weight of 439.17 g/mol. Its IUPAC name is tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID103774540
Molecular FormulaC14H17Br2NO3S
Molecular Weight439.17 g/mol
Exact Mass436.93
IUPAC Nametert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H17Br2NO3S/c1-14(2,3)20-13(19)9-5-4-6-17(9)12(18)8-7-10(15)21-11(8)16/h7,9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeySDWAUSLUQJOPCV-SECBINFHSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
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
tert-butyl (2R)-1-(5-ethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998732
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 80998731

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate (CID 103774540) is tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is SDWAUSLUQJOPCV-SECBINFHSA-N. The full InChI is InChI=1S/C14H17Br2NO3S/c1-14(2,3)20-13(19)9-5-4-6-17(9)12(18)8-7-10(15)21-11(8)16/h7,9H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 439.17 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103774540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).