(5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

About (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 69414570) has the molecular formula C21H28N2O5Si and a molecular weight of 416.55 g/mol. Its IUPAC name is (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID	69414570
Molecular Formula	C21H28N2O5Si
Molecular Weight	416.55 g/mol
Exact Mass	416.18
IUPAC Name	(5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	CNC(=O)Cc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3C2)cc1
InChI	InChI=1S/C21H28N2O5Si/c1-12(28-29(3,4)5)18-16-11-15(19(21(26)27)23(16)20(18)25)14-8-6-13(7-9-14)10-17(24)22-2/h6-9,12,16,18H,10-11H2,1-5H3,(H,22,24)(H,26,27)/t12-,16-,18-/m1/s1
InChIKey	UONAQIDNEBLBOA-XHBKTUGNSA-N
XLogP	2.24
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 69414570) is (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)Cc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]3C2)cc1.

What is the InChIKey of (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is UONAQIDNEBLBOA-XHBKTUGNSA-N. The full InChI is InChI=1S/C21H28N2O5Si/c1-12(28-29(3,4)5)18-16-11-15(19(21(26)27)23(16)20(18)25)14-8-6-13(7-9-14)10-17(24)22-2/h6-9,12,16,18H,10-11H2,1-5H3,(H,22,24)(H,26,27)/t12-,16-,18-/m1/s1.

What are the key properties of (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 416.55 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 69414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).