oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate

C13H24INO4 — CID 163630487

IUPACoxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OCC1CCCCO1)C(=O)I(C)C
InChIInChI=1S/C13H24INO4/c1-4-11(12(16)14(2)3)15-13(17)19-9-10-7-5-6-8-18-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyHVQDIXPEXZKNST-UHFFFAOYSA-N
MW385.24 g/mol
LogP2.35
Rot. Bonds6

About oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate

oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate (PubChem CID 163630487) has the molecular formula C13H24INO4 and a molecular weight of 385.24 g/mol. Its IUPAC name is oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameoxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate
PubChem CID163630487
Molecular FormulaC13H24INO4
Molecular Weight385.24 g/mol
Exact Mass385.08
IUPAC Nameoxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OCC1CCCCO1)C(=O)I(C)C
InChIInChI=1S/C13H24INO4/c1-4-11(12(16)14(2)3)15-13(17)19-9-10-7-5-6-8-18-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyHVQDIXPEXZKNST-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
oxolan-2-ylmethyl N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 54390356
3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
CID 18917778
oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775737
2-(oxan-2-ylmethoxy)butanehydrazide
CID 63576275
[(2R)-oxolan-2-yl]methyl N-[[(2S)-oxolan-2-yl]methyl]carbamate
CID 100762559
2-[2-(oxolan-2-ylmethoxy)propanoylamino]butanoic acid
CID 119224066
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
2-methyl-2-(oxan-2-ylmethoxy)propanoic acid
CID 82238709
oxan-2-ylmethyl 2-amino-3-hydroxypropanoate
CID 61279858
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 30030430

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate (CID 163630487) is oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OCC1CCCCO1)C(=O)I(C)C.
What is the InChIKey of oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is HVQDIXPEXZKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24INO4/c1-4-11(12(16)14(2)3)15-13(17)19-9-10-7-5-6-8-18-10/h10-11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate?
oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 385.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl N-[1-(dimethyl-λ3-iodanyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163630487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).