(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H20N2O7S — CID 45271478

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C18H20N2O7S/c1-3-25-10-27-11(2)15-16(21)19-14(9-28-17(15)19)18(22)26-8-12-4-6-13(7-5-12)20(23)24/h4-7,9,11,15,17H,3,8,10H2,1-2H3/t11-,15+,17+/m1/s1
InChIKeyAGOJJSYYYDSDDZ-PJQXDXOGSA-N
MW408.43 g/mol
LogP2.41
Rot. Bonds9

About (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45271478) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45271478
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C18H20N2O7S/c1-3-25-10-27-11(2)15-16(21)19-14(9-28-17(15)19)18(22)26-8-12-4-6-13(7-5-12)20(23)24/h4-7,9,11,15,17H,3,8,10H2,1-2H3/t11-,15+,17+/m1/s1
InChIKeyAGOJJSYYYDSDDZ-PJQXDXOGSA-N
XLogP2.41
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45271478) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AGOJJSYYYDSDDZ-PJQXDXOGSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-3-25-10-27-11(2)15-16(21)19-14(9-28-17(15)19)18(22)26-8-12-4-6-13(7-5-12)20(23)24/h4-7,9,11,15,17H,3,8,10H2,1-2H3/t11-,15+,17+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(ethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45271478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).