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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
2,2-dimethylpropanoyloxymethyl (5S)-6-(1-acetyloxyethyl)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154413102
2,2-dimethylpropanoyloxymethyl (5R,6R)-3-(chloromethyl)-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11741075
[2-(2-oxopyrrolidin-1-yl)acetyl]oxymethyl 2,2-dimethylpropanoate;hydrochloride
CID 139633052
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10340885
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylthiophen-2-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714252
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[5-(carbamoyloxymethyl)thiophen-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844704
2,2-dimethylpropanoyloxymethyl 3-[(4-amino-4-oxobutan-2-yl)sulfinylmethyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20506633
2,2-dimethylpropanoyloxymethyl (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67787021
2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 15467041

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).