(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

C21H24N2O7S — CID 57263849

IUPAC(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
SMILESCOC(=O)[C@@H]1CC[C@H](C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](N)[C@H]3SC2)O1
InChIInChI=1S/C21H24N2O7S/c1-27-12-5-3-11(4-6-12)9-29-21(26)17-13(10-31-19-16(22)18(24)23(17)19)14-7-8-15(30-14)20(25)28-2/h3-6,14-16,19H,7-10,22H2,1-2H3/t14-,15+,16-,19-/m1/s1
InChIKeyWTIFZRCKRURIBD-YYAJDYIMSA-N
MW448.50 g/mol
LogP0.96
Rot. Bonds6

About (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

(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 (PubChem CID 57263849) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57263849
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(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
SMILESCOC(=O)[C@@H]1CC[C@H](C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](N)[C@H]3SC2)O1
InChIInChI=1S/C21H24N2O7S/c1-27-12-5-3-11(4-6-12)9-29-21(26)17-13(10-31-19-16(22)18(24)23(17)19)14-7-8-15(30-14)20(25)28-2/h3-6,14-16,19H,7-10,22H2,1-2H3/t14-,15+,16-,19-/m1/s1
InChIKeyWTIFZRCKRURIBD-YYAJDYIMSA-N
XLogP0.96
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(6R,7R)-7-amino-3-(5-methoxycarbonyloxolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18397152
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@@H]1CC[C@H](C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](N)[C@H]3SC2)O1.
What is the InChIKey of (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?
The InChIKey is WTIFZRCKRURIBD-YYAJDYIMSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-27-12-5-3-11(4-6-12)9-29-21(26)17-13(10-31-19-16(22)18(24)23(17)19)14-7-8-15(30-14)20(25)28-2/h3-6,14-16,19H,7-10,22H2,1-2H3/t14-,15+,16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57263849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).