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

C13H21NO5 — CID 86717461

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=C[C@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C13H21NO5/c1-9(15)17-8-11-6-5-10(7-18-11)14-12(16)19-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,14,16)/t10-,11?/m0/s1
InChIKeyKAOILPLEKAAFEI-VUWPPUDQSA-N
MW271.31 g/mol
LogP1.40
Rot. Bonds3

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

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 86717461) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID86717461
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=C[C@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C13H21NO5/c1-9(15)17-8-11-6-5-10(7-18-11)14-12(16)19-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,14,16)/t10-,11?/m0/s1
InChIKeyKAOILPLEKAAFEI-VUWPPUDQSA-N
XLogP1.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
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 [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 86717461) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=C[C@H](NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is KAOILPLEKAAFEI-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(15)17-8-11-6-5-10(7-18-11)14-12(16)19-13(2,3)4/h5-6,10-11H,7-8H2,1-4H3,(H,14,16)/t10-,11?/m0/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 271.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 86717461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).