ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C14H21NO6 — CID 135018672

IUPACethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-5-19-12(17)7-6-8-11(20-8)10(16)9(7)15-13(18)21-14(2,3)4/h6,8-11,16H,5H2,1-4H3,(H,15,18)/t8-,9+,10-,11-/m0/s1
InChIKeyTVZUYBRSYQSWMH-VLEAKVRGSA-N
MW299.32 g/mol
LogP0.51
Rot. Bonds3

About ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 135018672) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID135018672
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nameethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-5-19-12(17)7-6-8-11(20-8)10(16)9(7)15-13(18)21-14(2,3)4/h6,8-11,16H,5H2,1-4H3,(H,15,18)/t8-,9+,10-,11-/m0/s1
InChIKeyTVZUYBRSYQSWMH-VLEAKVRGSA-N
XLogP0.51
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 135018672) is ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@@H]2O[C@@H]2[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is TVZUYBRSYQSWMH-VLEAKVRGSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-19-12(17)7-6-8-11(20-8)10(16)9(7)15-13(18)21-14(2,3)4/h6,8-11,16H,5H2,1-4H3,(H,15,18)/t8-,9+,10-,11-/m0/s1.
What are the key properties of ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5S,6R)-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 135018672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).