2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11605795) has the molecular formula C25H34N2O7Si and a molecular weight of 502.64 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	11605795
Molecular Formula	C25H34N2O7Si
Molecular Weight	502.64 g/mol
Exact Mass	502.21
IUPAC Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(C(N)=O)c3)C[C@H]12
InChI	InChI=1S/C25H34N2O7Si/c1-14(34-35(5,6)7)19-18-12-17(15-9-8-10-16(11-15)21(26)28)20(27(18)22(19)29)23(30)32-13-33-24(31)25(2,3)4/h8-11,14,18-19H,12-13H2,1-7H3,(H2,26,28)/t14-,18-,19-/m1/s1
InChIKey	BJHHSOLOJKOLTH-NIKGAXFTSA-N
XLogP	3.06
TPSA	125.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11605795) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3cccc(C(N)=O)c3)C[C@H]12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is BJHHSOLOJKOLTH-NIKGAXFTSA-N. The full InChI is InChI=1S/C25H34N2O7Si/c1-14(34-35(5,6)7)19-18-12-17(15-9-8-10-16(11-15)21(26)28)20(27(18)22(19)29)23(30)32-13-33-24(31)25(2,3)4/h8-11,14,18-19H,12-13H2,1-7H3,(H2,26,28)/t14-,18-,19-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).