(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H23N2O7PS — CID 13175911

IUPAC(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)CSC3C(NP(=O)(OC)OC)C(=O)N23)cc1
InChIInChI=1S/C18H23N2O7PS/c1-11-10-29-17-14(19-28(23,25-3)26-4)16(21)20(17)15(11)18(22)27-9-12-5-7-13(24-2)8-6-12/h5-8,14,17H,9-10H2,1-4H3,(H,19,23)
InChIKeyMUSNZBJNIVJRFS-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.29
Rot. Bonds8

About (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13175911) has the molecular formula C18H23N2O7PS and a molecular weight of 442.43 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID13175911
Molecular FormulaC18H23N2O7PS
Molecular Weight442.43 g/mol
Exact Mass442.10
IUPAC Name(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)CSC3C(NP(=O)(OC)OC)C(=O)N23)cc1
InChIInChI=1S/C18H23N2O7PS/c1-11-10-29-17-14(19-28(23,25-3)26-4)16(21)20(17)15(11)18(22)27-9-12-5-7-13(24-2)8-6-12/h5-8,14,17H,9-10H2,1-4H3,(H,19,23)
InChIKeyMUSNZBJNIVJRFS-UHFFFAOYSA-N
XLogP2.29
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22812546
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
benzyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148169
2-[[(6R)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633087
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
(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)-3-(2-iodophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10675963
(4-methoxyphenyl)methyl (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13175911) is (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C)CSC3C(NP(=O)(OC)OC)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MUSNZBJNIVJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O7PS/c1-11-10-29-17-14(19-28(23,25-3)26-4)16(21)20(17)15(11)18(22)27-9-12-5-7-13(24-2)8-6-12/h5-8,14,17H,9-10H2,1-4H3,(H,19,23).
What are the key properties of (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13175911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).