methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C15H23NO6 — CID 102078500

IUPACmethyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(C[C@@]1(C)CC=CC(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16(9-12(18)20-5)10-15(4)8-6-7-11(17)21-15/h6-7H,8-10H2,1-5H3/t15-/m1/s1
InChIKeyVTJABYRCIXSXBE-OAHLLOKOSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 102078500) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID102078500
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(C[C@@]1(C)CC=CC(=O)O1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16(9-12(18)20-5)10-15(4)8-6-7-11(17)21-15/h6-7H,8-10H2,1-5H3/t15-/m1/s1
InChIKeyVTJABYRCIXSXBE-OAHLLOKOSA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 102078500) is methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(C[C@@]1(C)CC=CC(=O)O1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is VTJABYRCIXSXBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO6/c1-14(2,3)22-13(19)16(9-12(18)20-5)10-15(4)8-6-7-11(17)21-15/h6-7H,8-10H2,1-5H3/t15-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-methyl-6-oxo-3H-pyran-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 102078500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).