methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate

C12H21NO5 — CID 54639335

IUPACmethyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate
SMILESCCC(=O)N[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO
InChIInChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1
InChIKeyRKZMUCFCOIAGGT-KXUCPTDWSA-N
MW259.30 g/mol
LogP-0.02
Rot. Bonds5

About methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate

methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate (PubChem CID 54639335) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate
PubChem CID54639335
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate
SMILESCCC(=O)N[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO
InChIInChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1
InChIKeyRKZMUCFCOIAGGT-KXUCPTDWSA-N
XLogP-0.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639751
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]oxan-3-yl]propanamide
CID 54639755
N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641179
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxyacetamide
CID 54639482
methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 54638758
N-[(2S,3S,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644741
N-[(2S,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644785
2-[(2S,5S,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-ethylacetamide
CID 54641706
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181
methyl 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 54639361
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641819
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate (CID 54639335) is methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate is CCC(=O)N[C@H]1CC[C@H](CC(=O)OC)O[C@@H]1CO.
What is the InChIKey of methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate?
The InChIKey is RKZMUCFCOIAGGT-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1.
What are the key properties of methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate?
methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate has a molecular weight of 259.30 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propanoylamino)oxan-2-yl]acetate is sourced from PubChem (CID 54639335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).