benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate

C13H14INO4 — CID 129035263

IUPACbenzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(I)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14INO4/c14-12(17)11-6-10(16)7-15(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyKROLQMQZXCDQHF-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.72
Rot. Bonds3

About benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate

benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 129035263) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID129035263
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Namebenzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(I)C1CC(O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14INO4/c14-12(17)11-6-10(16)7-15(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2
InChIKeyKROLQMQZXCDQHF-UHFFFAOYSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
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 (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286

Frequently Asked Questions

What is the IUPAC name of benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate (CID 129035263) is benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate is O=C(I)C1CC(O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KROLQMQZXCDQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO4/c14-12(17)11-6-10(16)7-15(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2.
What are the key properties of benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate?
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 375.16 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129035263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).