1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid

C18H18INO2 — CID 75217579

IUPAC1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccccc1I
InChIInChI=1S/C18H18INO2/c19-17-9-5-4-8-14(17)15-11-20(12-16(15)18(21)22)10-13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,21,22)
InChIKeyMEAKFHFZWZASNL-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.59
Rot. Bonds4

About 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 75217579) has the molecular formula C18H18INO2 and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
PubChem CID75217579
Molecular FormulaC18H18INO2
Molecular Weight407.25 g/mol
Exact Mass407.04
IUPAC Name1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccccc1I
InChIInChI=1S/C18H18INO2/c19-17-9-5-4-8-14(17)15-11-20(12-16(15)18(21)22)10-13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,21,22)
InChIKeyMEAKFHFZWZASNL-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid (CID 75217579) is 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1c1ccccc1I.
What is the InChIKey of 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MEAKFHFZWZASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO2/c19-17-9-5-4-8-14(17)15-11-20(12-16(15)18(21)22)10-13-6-2-1-3-7-13/h1-9,15-16H,10-12H2,(H,21,22).
What are the key properties of 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 407.25 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 75217579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).