[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite

C22H42INO3 — CID 156850282

IUPAC[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](OC)C[C@H]1COI
InChIInChI=1S/C22H42INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)24-18-21(26-2)17-20(24)19-27-23/h20-21H,3-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyYSAUKACCDNZKED-LEWJYISDSA-N
MW495.49 g/mol
LogP6.45
Rot. Bonds17

About [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite

[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite (PubChem CID 156850282) has the molecular formula C22H42INO3 and a molecular weight of 495.49 g/mol. Its IUPAC name is [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite.

Molecular Properties

Compound Name[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
PubChem CID156850282
Molecular FormulaC22H42INO3
Molecular Weight495.49 g/mol
Exact Mass495.22
IUPAC Name[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
SMILESCCCCCCCCCCCCCCCC(=O)N1C[C@H](OC)C[C@H]1COI
InChIInChI=1S/C22H42INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)24-18-21(26-2)17-20(24)19-27-23/h20-21H,3-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyYSAUKACCDNZKED-LEWJYISDSA-N
XLogP6.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4R)-4-(hydroxymethyl)-2-(methoxymethyl)pyrrolidin-1-yl]heptan-1-one
CID 58468395
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
1-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241396
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
1-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyloctane-1,6-dione
CID 118494456
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 167729627
1-(2,5-diethylpiperazin-1-yl)octan-1-one
CID 64978357
2-(cyclopropylmethoxy)-1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128983185
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
9-[2-(2-ethoxyethoxy)ethyldisulfanyl]-1-[(2R,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-9-methyldecane-1,6-dione
CID 159273211

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite?
The IUPAC name of [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite (CID 156850282) is [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite.
What is the SMILES notation for [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite?
The canonical SMILES for [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite is CCCCCCCCCCCCCCCC(=O)N1C[C@H](OC)C[C@H]1COI.
What is the InChIKey of [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite?
The InChIKey is YSAUKACCDNZKED-LEWJYISDSA-N. The full InChI is InChI=1S/C22H42INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)24-18-21(26-2)17-20(24)19-27-23/h20-21H,3-19H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite?
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite has a molecular weight of 495.49 g/mol, XLogP of 6.45, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite is sourced from PubChem (CID 156850282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).