benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate

C19H18FIN2O3 — CID 69025622

IUPACbenzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(I)cc1F)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18FIN2O3/c20-15-11-14(21)8-9-16(15)22-18(24)17-7-4-10-23(17)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,24)
InChIKeyWUFJZYPAVQFPPA-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.17
Rot. Bonds4

About benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69025622) has the molecular formula C19H18FIN2O3 and a molecular weight of 468.27 g/mol. Its IUPAC name is benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69025622
Molecular FormulaC19H18FIN2O3
Molecular Weight468.27 g/mol
Exact Mass468.03
IUPAC Namebenzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(I)cc1F)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H18FIN2O3/c20-15-11-14(21)8-9-16(15)22-18(24)17-7-4-10-23(17)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,24)
InChIKeyWUFJZYPAVQFPPA-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.17
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

benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
acetic acid;benzyl 2-[(5-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91165893
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 69025622) is benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(I)cc1F)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WUFJZYPAVQFPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN2O3/c20-15-11-14(21)8-9-16(15)22-18(24)17-7-4-10-23(17)19(25)26-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,24).
What are the key properties of benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 468.27 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69025622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).