(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H24N2O5S — CID 54038446

IUPAC(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C([C@H]3CC[C@@H](C)O3)CS[C@@H]3[C@H](N)C(=O)N23)cc1
InChIInChI=1S/C20H24N2O5S/c1-11-3-8-15(27-11)14-10-28-19-16(21)18(23)22(19)17(14)20(24)26-9-12-4-6-13(25-2)7-5-12/h4-7,11,15-16,19H,3,8-10,21H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyLKQFGXRPBQAVJM-LUTMRVPUSA-N
MW404.49 g/mol
LogP1.80
Rot. Bonds5

About (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54038446) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54038446
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C([C@H]3CC[C@@H](C)O3)CS[C@@H]3[C@H](N)C(=O)N23)cc1
InChIInChI=1S/C20H24N2O5S/c1-11-3-8-15(27-11)14-10-28-19-16(21)18(23)22(19)17(14)20(24)26-9-12-4-6-13(25-2)7-5-12/h4-7,11,15-16,19H,3,8-10,21H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyLKQFGXRPBQAVJM-LUTMRVPUSA-N
XLogP1.80
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5S)-5-methoxycarbonyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57263849
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2S,5R)-5-(methoxymethyl)oxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57203395
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139661796
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15018330
(4-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57187443
(4-methoxyphenyl)methyl 7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14554270
(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 66916734
(4-methoxyphenyl)methyl (7R)-7-amino-3-(2-iodophenyl)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174364423
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151909485
(4-methoxyphenyl)methyl 7-amino-3-[(4-nitrophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159327798
(4-methoxyphenyl)methyl (6S,7R)-7-amino-3-dibenzofuran-3-ylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57105541

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54038446) is (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C([C@H]3CC[C@@H](C)O3)CS[C@@H]3[C@H](N)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LKQFGXRPBQAVJM-LUTMRVPUSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-11-3-8-15(27-11)14-10-28-19-16(21)18(23)22(19)17(14)20(24)26-9-12-4-6-13(25-2)7-5-12/h4-7,11,15-16,19H,3,8-10,21H2,1-2H3/t11-,15-,16-,19-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-7-amino-3-[(2R,5R)-5-methyloxolan-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).