methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

C12H19NO5 — CID 54639360

IUPACmethyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO
InChIInChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1
InChIKeyFSRWVHNAALREIT-UTLUCORTSA-N
MW257.29 g/mol
LogP-0.24
Rot. Bonds5

About methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 54639360) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID54639360
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO
InChIInChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1
InChIKeyFSRWVHNAALREIT-UTLUCORTSA-N
XLogP-0.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 54639360) is methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is CCC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@H]1CO.
What is the InChIKey of methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is FSRWVHNAALREIT-UTLUCORTSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1.
What are the key properties of methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 257.29 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(propanoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 54639360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).