(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid

C9H10INO2S — CID 130792384

IUPAC(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](c2sccc2I)N1
InChIInChI=1S/C9H10INO2S/c10-5-3-4-14-8(5)6-1-2-7(11-6)9(12)13/h3-4,6-7,11H,1-2H2,(H,12,13)/t6-,7-/m0/s1
InChIKeyQSJMEDXEOHDAAG-BQBZGAKWSA-N
MW323.16 g/mol
LogP2.23
Rot. Bonds2

About (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid

(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 130792384) has the molecular formula C9H10INO2S and a molecular weight of 323.16 g/mol. Its IUPAC name is (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID130792384
Molecular FormulaC9H10INO2S
Molecular Weight323.16 g/mol
Exact Mass322.95
IUPAC Name(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](c2sccc2I)N1
InChIInChI=1S/C9H10INO2S/c10-5-3-4-14-8(5)6-1-2-7(11-6)9(12)13/h3-4,6-7,11H,1-2H2,(H,12,13)/t6-,7-/m0/s1
InChIKeyQSJMEDXEOHDAAG-BQBZGAKWSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 112693441
5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 55271321
(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70544231
5-(4-aminophenyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54605167
6-thiophen-3-ylpiperidine-2-carboxylic acid
CID 112698967
(2S,5R)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid;dihydrochloride
CID 154577262
5-(furan-3-yl)pyrrolidine-2-carboxylic acid
CID 55282588
(2S)-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 12045110
5-(furan-2-yl)pyrrolidine-2-carboxylic acid
CID 19968166
6-(4H-thieno[3,2-b]pyrrol-6-yl)piperidine-2-carboxylic acid
CID 82382749
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
(2S,5S)-5-(5-chlorofuran-2-yl)pyrrolidine-2-carboxylic acid
CID 130955627

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 130792384) is (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](c2sccc2I)N1.
What is the InChIKey of (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is QSJMEDXEOHDAAG-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10INO2S/c10-5-3-4-14-8(5)6-1-2-7(11-6)9(12)13/h3-4,6-7,11H,1-2H2,(H,12,13)/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 323.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(3-iodothiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130792384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).