2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H17NO7 — CID 70663123

IUPAC2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C14H17NO7/c1-14(2,3)13(19)21-7-20-12(18)11-8(4-5-16)22-10-6-9(17)15(10)11/h4-5,10,16H,6-7H2,1-3H3/b5-4+/t10-/m1/s1
InChIKeyWQFDCYUSLNZTBI-ORAHPGNNSA-N
MW311.29 g/mol
LogP0.95
Rot. Bonds4

About 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70663123) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70663123
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C14H17NO7/c1-14(2,3)13(19)21-7-20-12(18)11-8(4-5-16)22-10-6-9(17)15(10)11/h4-5,10,16H,6-7H2,1-3H3/b5-4+/t10-/m1/s1
InChIKeyWQFDCYUSLNZTBI-ORAHPGNNSA-N
XLogP0.95
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70663123) is 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/O)O[C@@H]2CC(=O)N12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WQFDCYUSLNZTBI-ORAHPGNNSA-N. The full InChI is InChI=1S/C14H17NO7/c1-14(2,3)13(19)21-7-20-12(18)11-8(4-5-16)22-10-6-9(17)15(10)11/h4-5,10,16H,6-7H2,1-3H3/b5-4+/t10-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R)-3-[(E)-2-hydroxyethenyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70663123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).