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

C8H13NO3 — CID 86717462

IUPAC[(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=C[C@H](N)CO1
InChIInChI=1S/C8H13NO3/c1-6(10)11-5-8-3-2-7(9)4-12-8/h2-3,7-8H,4-5,9H2,1H3/t7-,8?/m0/s1
InChIKeySEFKWMTZSDLWKG-JAMMHHFISA-N
MW171.20 g/mol
LogP-0.17
Rot. Bonds2

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

[(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 86717462) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID86717462
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=C[C@H](N)CO1
InChIInChI=1S/C8H13NO3/c1-6(10)11-5-8-3-2-7(9)4-12-8/h2-3,7-8H,4-5,9H2,1H3/t7-,8?/m0/s1
InChIKeySEFKWMTZSDLWKG-JAMMHHFISA-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 [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 86717462) is [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=C[C@H](N)CO1.
What is the InChIKey of [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is SEFKWMTZSDLWKG-JAMMHHFISA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(10)11-5-8-3-2-7(9)4-12-8/h2-3,7-8H,4-5,9H2,1H3/t7-,8?/m0/s1.
What are the key properties of [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl 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 [(3S)-3-amino-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 86717462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).