(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H31NO5Si — CID 22948071

IUPAC(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(COC(=O)C2=C(CO)C(C)C3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C22H31NO5Si/c1-13-7-9-16(10-8-13)12-27-22(26)20-17(11-24)14(2)19-18(21(25)23(19)20)15(3)28-29(4,5)6/h7-10,14-15,18-19,24H,11-12H2,1-6H3
InChIKeyVKUBKPXDIACWEB-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.00
Rot. Bonds7

About (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22948071) has the molecular formula C22H31NO5Si and a molecular weight of 417.58 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22948071
Molecular FormulaC22H31NO5Si
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(COC(=O)C2=C(CO)C(C)C3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C22H31NO5Si/c1-13-7-9-16(10-8-13)12-27-22(26)20-17(11-24)14(2)19-18(21(25)23(19)20)15(3)28-29(4,5)6/h7-10,14-15,18-19,24H,11-12H2,1-6H3
InChIKeyVKUBKPXDIACWEB-UHFFFAOYSA-N
XLogP3.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23681832
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73349823
6-(1-Hydroxyethyl)-2-phenyl-1-oxa-2-penem-3-carboxylic acid
CID 125515
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14759712
(5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844398
(5S,6R)-3-tert-butyl-6-[(S)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44310252
(5R,6R)-3-tert-butyl-6-[(R)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44310273
(5S,6R)-3-tert-butyl-6-[(R)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44310301
(5R,6R)-3-tert-butyl-6-[(S)-hydroxy(phenyl)methyl]-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44310766
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
benzyl (5S,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10520252
benzyl (5S,8aR,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10616176

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22948071) is (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccc(COC(=O)C2=C(CO)C(C)C3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is VKUBKPXDIACWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5Si/c1-13-7-9-16(10-8-13)12-27-22(26)20-17(11-24)14(2)19-18(21(25)23(19)20)15(3)28-29(4,5)6/h7-10,14-15,18-19,24H,11-12H2,1-6H3.
What are the key properties of (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 417.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(hydroxymethyl)-4-methyl-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22948071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).