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

C9H15NO4 — CID 54638248

IUPACmethyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](N)[C@H](CO)O1
InChIInChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1
InChIKeyPDEPTYJJYHVXNY-RNJXMRFFSA-N
MW201.22 g/mol
LogP-0.81
Rot. Bonds3

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

methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 54638248) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID54638248
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](N)[C@H](CO)O1
InChIInChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1
InChIKeyPDEPTYJJYHVXNY-RNJXMRFFSA-N
XLogP-0.81
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.81
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,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 54638248) is methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](N)[C@H](CO)O1.
What is the InChIKey of methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is PDEPTYJJYHVXNY-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 201.22 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 54638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).