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

C21H29NO5Si — CID 22948072

IUPAC(4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(COC(=O)C2=C(CO)CC3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C21H29NO5Si/c1-13-6-8-15(9-7-13)12-26-21(25)19-16(11-23)10-17-18(20(24)22(17)19)14(2)27-28(3,4)5/h6-9,14,17-18,23H,10-12H2,1-5H3
InChIKeyYICKFOSGDVMAPM-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.76
Rot. Bonds7

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

(4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22948072) has the molecular formula C21H29NO5Si and a molecular weight of 403.55 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22948072
Molecular FormulaC21H29NO5Si
Molecular Weight403.55 g/mol
Exact Mass403.18
IUPAC Name(4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1ccc(COC(=O)C2=C(CO)CC3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1
InChIInChI=1S/C21H29NO5Si/c1-13-6-8-15(9-7-13)12-26-21(25)19-16(11-23)10-17-18(20(24)22(17)19)14(2)27-28(3,4)5/h6-9,14,17-18,23H,10-12H2,1-5H3
InChIKeyYICKFOSGDVMAPM-UHFFFAOYSA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.76
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)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22948072) is (4-methylphenyl)methyl 3-(hydroxymethyl)-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)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccc(COC(=O)C2=C(CO)CC3C(C(C)O[Si](C)(C)C)C(=O)N23)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YICKFOSGDVMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5Si/c1-13-6-8-15(9-7-13)12-26-21(25)19-16(11-23)10-17-18(20(24)22(17)19)14(2)27-28(3,4)5/h6-9,14,17-18,23H,10-12H2,1-5H3.
What are the key properties of (4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methylphenyl)methyl 3-(hydroxymethyl)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 2.76, 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)-7-oxo-6-(1-trimethylsilyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22948072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).