methyl (2S)-4-iodopyrrolidine-2-carboxylate

C6H10INO2 — CID 70651228

IUPACmethyl (2S)-4-iodopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(I)CN1
InChIInChI=1S/C6H10INO2/c1-10-6(9)5-2-4(7)3-8-5/h4-5,8H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyIGJXFYXWRNRQGB-AKGZTFGVSA-N
MW255.05 g/mol
LogP0.32
Rot. Bonds1

About methyl (2S)-4-iodopyrrolidine-2-carboxylate

methyl (2S)-4-iodopyrrolidine-2-carboxylate (PubChem CID 70651228) has the molecular formula C6H10INO2 and a molecular weight of 255.05 g/mol. Its IUPAC name is methyl (2S)-4-iodopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-iodopyrrolidine-2-carboxylate
PubChem CID70651228
Molecular FormulaC6H10INO2
Molecular Weight255.05 g/mol
Exact Mass254.98
IUPAC Namemethyl (2S)-4-iodopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(I)CN1
InChIInChI=1S/C6H10INO2/c1-10-6(9)5-2-4(7)3-8-5/h4-5,8H,2-3H2,1H3/t4?,5-/m0/s1
InChIKeyIGJXFYXWRNRQGB-AKGZTFGVSA-N
XLogP0.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4S)-4-acetylsulfanylpyrrolidine-2-carboxylate
CID 10686952
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
CID 14036226
methyl (2S,4S)-4-cyclopentylpyrrolidine-2-carboxylate
CID 163224942

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-iodopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-iodopyrrolidine-2-carboxylate (CID 70651228) is methyl (2S)-4-iodopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-iodopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-iodopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(I)CN1.
What is the InChIKey of methyl (2S)-4-iodopyrrolidine-2-carboxylate?
The InChIKey is IGJXFYXWRNRQGB-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H10INO2/c1-10-6(9)5-2-4(7)3-8-5/h4-5,8H,2-3H2,1H3/t4?,5-/m0/s1.
What are the key properties of methyl (2S)-4-iodopyrrolidine-2-carboxylate?
methyl (2S)-4-iodopyrrolidine-2-carboxylate has a molecular weight of 255.05 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-iodopyrrolidine-2-carboxylate is sourced from PubChem (CID 70651228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).