1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one

C12H22INO3 — CID 147941866

IUPAC1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one
SMILESCOCC1C[C@@H](I)N(C(=O)C(C)C(C)OC)C1
InChIInChI=1S/C12H22INO3/c1-8(9(2)17-4)12(15)14-6-10(7-16-3)5-11(14)13/h8-11H,5-7H2,1-4H3/t8?,9?,10?,11-/m0/s1
InChIKeyILXJQLGBQQPUDE-QUBJWBRDSA-N
MW355.22 g/mol
LogP1.91
Rot. Bonds5

About 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one

1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one (PubChem CID 147941866) has the molecular formula C12H22INO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one
PubChem CID147941866
Molecular FormulaC12H22INO3
Molecular Weight355.22 g/mol
Exact Mass355.06
IUPAC Name1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one
SMILESCOCC1C[C@@H](I)N(C(=O)C(C)C(C)OC)C1
InChIInChI=1S/C12H22INO3/c1-8(9(2)17-4)12(15)14-6-10(7-16-3)5-11(14)13/h8-11H,5-7H2,1-4H3/t8?,9?,10?,11-/m0/s1
InChIKeyILXJQLGBQQPUDE-QUBJWBRDSA-N
XLogP1.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 146935171
1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90136827
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylbutanoate
CID 79414057
2-[3-(methoxymethyl)piperidin-1-yl]pentan-3-one
CID 106587759
(2S,4S)-4-(methoxymethyl)-1-methylpyrrolidine-2-carboxylic acid
CID 121230981
1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
CID 139477179
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370
(2S)-2-[(3R)-3-(methoxymethyl)piperidin-1-yl]propanoic acid
CID 129413747
(2R)-4-(methoxymethyl)-2-methyl-1-propan-2-ylpyrrolidine
CID 89094421
1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 126835544
5-amino-1-[4-(methoxymethyl)piperidin-1-yl]-2-methylpentan-1-one
CID 104685126
3-amino-2-methoxy-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 106114088

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one (CID 147941866) is 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one is COCC1C[C@@H](I)N(C(=O)C(C)C(C)OC)C1.
What is the InChIKey of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one?
The InChIKey is ILXJQLGBQQPUDE-QUBJWBRDSA-N. The full InChI is InChI=1S/C12H22INO3/c1-8(9(2)17-4)12(15)14-6-10(7-16-3)5-11(14)13/h8-11H,5-7H2,1-4H3/t8?,9?,10?,11-/m0/s1.
What are the key properties of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one?
1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one has a molecular weight of 355.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 147941866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).