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

C19H19IN2O3 — CID 46502069

IUPACbenzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(I)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19IN2O3/c20-15-8-10-16(11-9-15)21-18(23)17-7-4-12-22(17)19(24)25-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,23)
InChIKeyLJDFVSNVLZRRDN-UHFFFAOYSA-N
MW450.28 g/mol
LogP4.03
Rot. Bonds4

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

benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46502069) has the molecular formula C19H19IN2O3 and a molecular weight of 450.28 g/mol. Its IUPAC name is benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID46502069
Molecular FormulaC19H19IN2O3
Molecular Weight450.28 g/mol
Exact Mass450.04
IUPAC Namebenzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(I)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19IN2O3/c20-15-8-10-16(11-9-15)21-18(23)17-7-4-12-22(17)19(24)25-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,23)
InChIKeyLJDFVSNVLZRRDN-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.03
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-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
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-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69023514
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 46502069) is benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(I)cc1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LJDFVSNVLZRRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O3/c20-15-8-10-16(11-9-15)21-18(23)17-7-4-12-22(17)19(24)25-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,23).
What are the key properties of benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 450.28 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46502069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).