[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate

C12H19NO6 — CID 14704480

IUPAC[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C12H19NO6/c1-7(14)17-6-8-5-9(10(15)18-8)13-11(16)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,13,16)/t8-,9-/m0/s1
InChIKeyPFLTWTDBKFZRDR-IUCAKERBSA-N
MW273.29 g/mol
LogP0.76
Rot. Bonds3

About [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate

[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate (PubChem CID 14704480) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
PubChem CID14704480
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(=O)O1
InChIInChI=1S/C12H19NO6/c1-7(14)17-6-8-5-9(10(15)18-8)13-11(16)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,13,16)/t8-,9-/m0/s1
InChIKeyPFLTWTDBKFZRDR-IUCAKERBSA-N
XLogP0.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
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 [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate (CID 14704480) is [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C(=O)O1.
What is the InChIKey of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is PFLTWTDBKFZRDR-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19NO6/c1-7(14)17-6-8-5-9(10(15)18-8)13-11(16)19-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,13,16)/t8-,9-/m0/s1.
What are the key properties of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate?
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 273.29 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 14704480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).