benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C20H21IN2O4 — CID 1123819

IUPACbenzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(I)ccc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21IN2O4/c1-13-9-15(21)7-8-17(13)22-19(25)18-10-16(24)11-23(18)20(26)27-12-14-5-3-2-4-6-14/h2-9,16,18,24H,10-12H2,1H3,(H,22,25)/t16-,18-/m1/s1
InChIKeyXXYBVLCEZVKIBJ-SJLPKXTDSA-N
MW480.30 g/mol
LogP3.31
Rot. Bonds4

About benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 1123819) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID1123819
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Namebenzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(I)ccc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H21IN2O4/c1-13-9-15(21)7-8-17(13)22-19(25)18-10-16(24)11-23(18)20(26)27-12-14-5-3-2-4-6-14/h2-9,16,18,24H,10-12H2,1H3,(H,22,25)/t16-,18-/m1/s1
InChIKeyXXYBVLCEZVKIBJ-SJLPKXTDSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (2S,4R)-4-hydroxy-2-[(2,4,6-triethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51032116
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
2-methylpropyl (2R,4R)-2-[(2,4-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 40592800
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
benzyl (2S,4R)-4-hydroxy-2-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 124592795
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 1123819) is benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(I)ccc1NC(=O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XXYBVLCEZVKIBJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-13-9-15(21)7-8-17(13)22-19(25)18-10-16(24)11-23(18)20(26)27-12-14-5-3-2-4-6-14/h2-9,16,18,24H,10-12H2,1H3,(H,22,25)/t16-,18-/m1/s1.
What are the key properties of benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 480.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 1123819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).