2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H26N2O8 — CID 59009005

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12
InChIInChI=1S/C23H26N2O8/c1-11(26)18-15-8-13(12-5-6-16-14(7-12)24-17(27)9-31-16)19(25(15)20(18)28)21(29)32-10-33-22(30)23(2,3)4/h5-7,11,15,18,26H,8-10H2,1-4H3,(H,24,27)/t11-,15-,18-/m1/s1
InChIKeyJXSYLEIETKLQMQ-PZDGAKPMSA-N
MW458.47 g/mol
LogP1.43
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59009005) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59009005
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12
InChIInChI=1S/C23H26N2O8/c1-11(26)18-15-8-13(12-5-6-16-14(7-12)24-17(27)9-31-16)19(25(15)20(18)28)21(29)32-10-33-22(30)23(2,3)4/h5-7,11,15,18,26H,8-10H2,1-4H3,(H,24,27)/t11-,15-,18-/m1/s1
InChIKeyJXSYLEIETKLQMQ-PZDGAKPMSA-N
XLogP1.43
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59009005) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc4c(c3)NC(=O)CO4)C[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JXSYLEIETKLQMQ-PZDGAKPMSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-11(26)18-15-8-13(12-5-6-16-14(7-12)24-17(27)9-31-16)19(25(15)20(18)28)21(29)32-10-33-22(30)23(2,3)4/h5-7,11,15,18,26H,8-10H2,1-4H3,(H,24,27)/t11-,15-,18-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59009005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).