2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride

C46H81ClN4O16S — CID 157292367

IUPAC2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[C@@H](C(=O)OS(C)(=O)=O)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC#N)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(N)=O)OC1.Cl.NC(=O)C[C@@H]1CC[C@@H](N)CO1
InChIInChI=1S/C13H23NO4.C13H21NO3.C13H22O7S.C7H14N2O2.ClH/c1-13(2,3)18-12(16)6-9-4-5-10(17-8-9)7-11(14)15;1-13(2,3)17-12(15)8-10-4-5-11(6-7-14)16-9-10;1-13(2,3)19-11(14)7-9-5-6-10(18-8-9)12(15)20-21(4,16)17;8-5-1-2-6(11-4-5)3-7(9)10;/h9-10H,4-8H2,1-3H3,(H2,14,15);10-11H,4-6,8-9H2,1-3H3;9-10H,5-8H2,1-4H3;5-6H,1-4,8H2,(H2,9,10);1H/t9-,10-;10-,11-;9-,10-;5-,6+;/m0001./s1
InChIKeyBZXCQEIQLJHJFC-PPWKDKHISA-N
MW1013.69 g/mol
LogP4.62
Rot. Bonds13

About 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride

2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride (PubChem CID 157292367) has the molecular formula C46H81ClN4O16S and a molecular weight of 1013.69 g/mol. Its IUPAC name is 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride
PubChem CID157292367
Molecular FormulaC46H81ClN4O16S
Molecular Weight1013.69 g/mol
Exact Mass1012.51
IUPAC Name2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1CC[C@@H](C(=O)OS(C)(=O)=O)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC#N)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(N)=O)OC1.Cl.NC(=O)C[C@@H]1CC[C@@H](N)CO1
InChIInChI=1S/C13H23NO4.C13H21NO3.C13H22O7S.C7H14N2O2.ClH/c1-13(2,3)18-12(16)6-9-4-5-10(17-8-9)7-11(14)15;1-13(2,3)17-12(15)8-10-4-5-11(6-7-14)16-9-10;1-13(2,3)19-11(14)7-9-5-6-10(18-8-9)12(15)20-21(4,16)17;8-5-1-2-6(11-4-5)3-7(9)10;/h9-10H,4-8H2,1-3H3,(H2,14,15);10-11H,4-6,8-9H2,1-3H3;9-10H,5-8H2,1-4H3;5-6H,1-4,8H2,(H2,9,10);1H/t9-,10-;10-,11-;9-,10-;5-,6+;/m0001./s1
InChIKeyBZXCQEIQLJHJFC-PPWKDKHISA-N
XLogP4.62
TPSA312.25 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-5-(cyanomethyl)oxane-2-carboxylate
CID 135162155
2-[(2S,5R)-5-aminooxan-2-yl]-N,N-dimethylacetamide;tert-butyl 2-[(3S,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]oxan-3-yl]acetate;hydrochloride
CID 157454605
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
CID 129404080
N-[[(2S,5R)-5-aminooxan-2-yl]methyl]acetamide;hydrochloride
CID 134283511
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
CID 138696976
(2S,5S)-5-(2-oxobutyl)oxane-2-carboxamide
CID 162133832
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 175375522

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride?
The IUPAC name of 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride (CID 157292367) is 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride.
What is the SMILES notation for 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride?
The canonical SMILES for 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](C(=O)OS(C)(=O)=O)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC#N)OC1.CC(C)(C)OC(=O)C[C@@H]1CC[C@@H](CC(N)=O)OC1.Cl.NC(=O)C[C@@H]1CC[C@@H](N)CO1.
What is the InChIKey of 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride?
The InChIKey is BZXCQEIQLJHJFC-PPWKDKHISA-N. The full InChI is InChI=1S/C13H23NO4.C13H21NO3.C13H22O7S.C7H14N2O2.ClH/c1-13(2,3)18-12(16)6-9-4-5-10(17-8-9)7-11(14)15;1-13(2,3)17-12(15)8-10-4-5-11(6-7-14)16-9-10;1-13(2,3)19-11(14)7-9-5-6-10(18-8-9)12(15)20-21(4,16)17;8-5-1-2-6(11-4-5)3-7(9)10;/h9-10H,4-8H2,1-3H3,(H2,14,15);10-11H,4-6,8-9H2,1-3H3;9-10H,5-8H2,1-4H3;5-6H,1-4,8H2,(H2,9,10);1H/t9-,10-;10-,11-;9-,10-;5-,6+;/m0001./s1.
What are the key properties of 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride?
2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride has a molecular weight of 1013.69 g/mol, XLogP of 4.62, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-aminooxan-2-yl]acetamide;tert-butyl 2-[(3S,6S)-6-(2-amino-2-oxoethyl)oxan-3-yl]acetate;tert-butyl 2-[(3S,6S)-6-(cyanomethyl)oxan-3-yl]acetate;methylsulfonyl (2S,5S)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxane-2-carboxylate;hydrochloride is sourced from PubChem (CID 157292367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).