(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

C13H14INO3S — CID 120978348

IUPAC(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2csc(I)c2)C[C@@H]1C1CC1
InChIInChI=1S/C13H14INO3S/c14-11-3-8(6-19-11)12(16)15-4-9(7-1-2-7)10(5-15)13(17)18/h3,6-7,9-10H,1-2,4-5H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyLYRJCKAUFZOUNL-ZJUUUORDSA-N
MW391.23 g/mol
LogP2.54
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978348) has the molecular formula C13H14INO3S and a molecular weight of 391.23 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978348
Molecular FormulaC13H14INO3S
Molecular Weight391.23 g/mol
Exact Mass390.97
IUPAC Name(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2csc(I)c2)C[C@@H]1C1CC1
InChIInChI=1S/C13H14INO3S/c14-11-3-8(6-19-11)12(16)15-4-9(7-1-2-7)10(5-15)13(17)18/h3,6-7,9-10H,1-2,4-5H2,(H,17,18)/t9-,10+/m1/s1
InChIKeyLYRJCKAUFZOUNL-ZJUUUORDSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
CID 79684884
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120657361
(3,5-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119564307
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978348) is (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2csc(I)c2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LYRJCKAUFZOUNL-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14INO3S/c14-11-3-8(6-19-11)12(16)15-4-9(7-1-2-7)10(5-15)13(17)18/h3,6-7,9-10H,1-2,4-5H2,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 391.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).