ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate

C12H14INO3S — CID 79693514

IUPACethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C12H14INO3S/c1-2-17-12(16)9-4-3-5-14(9)11(15)8-6-10(13)18-7-8/h6-7,9H,2-5H2,1H3
InChIKeyYJEABDYFRDSWQB-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.52
Rot. Bonds3

About ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate

ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 79693514) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID79693514
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Nameethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C12H14INO3S/c1-2-17-12(16)9-4-3-5-14(9)11(15)8-6-10(13)18-7-8/h6-7,9H,2-5H2,1H3
InChIKeyYJEABDYFRDSWQB-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.52
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-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
ethyl 1-(5-sulfamoylthiophene-3-carbonyl)piperidine-2-carboxylate
CID 122159396
1-(5-iodothiophene-3-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 78949483
[2-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 81482957
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005656
ethyl 1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 115900329
ethyl 1-(4-methoxythiophene-2-carbonyl)piperidine-2-carboxylate
CID 79461401
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 143081220
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate (CID 79693514) is ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1csc(I)c1.
What is the InChIKey of ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is YJEABDYFRDSWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c1-2-17-12(16)9-4-3-5-14(9)11(15)8-6-10(13)18-7-8/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate?
ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 379.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 79693514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).