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

C14H18INO3S — CID 81002522

IUPACtert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C14H18INO3S/c1-14(2,3)19-13(18)10-5-4-6-16(10)12(17)9-7-11(15)20-8-9/h7-8,10H,4-6H2,1-3H3/t10-/m1/s1
InChIKeyGDWFWEYVQHCEEI-SNVBAGLBSA-N
MW407.27 g/mol
LogP3.30
Rot. Bonds2

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

tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 81002522) has the molecular formula C14H18INO3S and a molecular weight of 407.27 g/mol. Its IUPAC name is tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID81002522
Molecular FormulaC14H18INO3S
Molecular Weight407.27 g/mol
Exact Mass407.01
IUPAC Nametert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C14H18INO3S/c1-14(2,3)19-13(18)10-5-4-6-16(10)12(17)9-7-11(15)20-8-9/h7-8,10H,4-6H2,1-3H3/t10-/m1/s1
InChIKeyGDWFWEYVQHCEEI-SNVBAGLBSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 79693514
1-(5-iodothiophene-3-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 78949483
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2R)-1-(4,5-dimethylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999187
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate (CID 81002522) is tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1csc(I)c1.
What is the InChIKey of tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is GDWFWEYVQHCEEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18INO3S/c1-14(2,3)19-13(18)10-5-4-6-16(10)12(17)9-7-11(15)20-8-9/h7-8,10H,4-6H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 407.27 g/mol, XLogP of 3.30, 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-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81002522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).