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

C8H13NO3 — CID 90117532

IUPACmethyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)CC1C=C[C@@H](N)CO1
InChIInChI=1S/C8H13NO3/c1-11-8(10)4-7-3-2-6(9)5-12-7/h2-3,6-7H,4-5,9H2,1H3/t6-,7?/m1/s1
InChIKeyBLGLEYKNHJHVBM-ULUSZKPHSA-N
MW171.20 g/mol
LogP-0.17
Rot. Bonds2

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

methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 90117532) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID90117532
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)CC1C=C[C@@H](N)CO1
InChIInChI=1S/C8H13NO3/c1-11-8(10)4-7-3-2-6(9)5-12-7/h2-3,6-7H,4-5,9H2,1H3/t6-,7?/m1/s1
InChIKeyBLGLEYKNHJHVBM-ULUSZKPHSA-N
XLogP-0.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate (CID 90117532) is methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)CC1C=C[C@@H](N)CO1.
What is the InChIKey of methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is BLGLEYKNHJHVBM-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-8(10)4-7-3-2-6(9)5-12-7/h2-3,6-7H,4-5,9H2,1H3/t6-,7?/m1/s1.
What are the key properties of methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 171.20 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-3-amino-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 90117532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).