1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C12H22INO2 — CID 146935171

IUPAC1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCOCC1C[C@@H](I)N(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C12H22INO2/c1-8(2)9(3)12(15)14-6-10(7-16-4)5-11(14)13/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyAFUAENTWXJPAPS-ILDUYXDCSA-N
MW339.22 g/mol
LogP2.53
Rot. Bonds4

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

1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 146935171) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID146935171
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Name1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCOCC1C[C@@H](I)N(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C12H22INO2/c1-8(2)9(3)12(15)14-6-10(7-16-4)5-11(14)13/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1
InChIKeyAFUAENTWXJPAPS-ILDUYXDCSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-3-methoxy-2-methylbutan-1-one
CID 147941866
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)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
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
N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 77048400
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 146935171) is 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is COCC1C[C@@H](I)N(C(=O)C(C)C(C)C)C1.
What is the InChIKey of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is AFUAENTWXJPAPS-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H22INO2/c1-8(2)9(3)12(15)14-6-10(7-16-4)5-11(14)13/h8-11H,5-7H2,1-4H3/t9?,10?,11-/m0/s1.
What are the key properties of 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 339.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 146935171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).