2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11648514) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID	11648514
Molecular Formula	C25H32N2O7
Molecular Weight	472.54 g/mol
Exact Mass	472.22
IUPAC Name	2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES	CC(C)NC(=O)c1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChI	InChI=1S/C25H32N2O7/c1-13(2)26-21(29)16-9-7-8-15(10-16)17-11-18-19(14(3)28)22(30)27(18)20(17)23(31)33-12-34-24(32)25(4,5)6/h7-10,13-14,18-19,28H,11-12H2,1-6H3,(H,26,29)/t14-,18-,19-/m1/s1
InChIKey	HYQHEFBHMQMRBT-NIKGAXFTSA-N
XLogP	2.24
TPSA	122.24 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'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)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-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-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11648514) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-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-(propan-2-ylcarbamoyl)phenyl]-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-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)NC(=O)c1cccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.

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

The InChIKey is HYQHEFBHMQMRBT-NIKGAXFTSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-13(2)26-21(29)16-9-7-8-15(10-16)17-11-18-19(14(3)28)22(30)27(18)20(17)23(31)33-12-34-24(32)25(4,5)6/h7-10,13-14,18-19,28H,11-12H2,1-6H3,(H,26,29)/t14-,18-,19-/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(propan-2-ylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11648514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).