(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H22N2O8S — CID 138675194

IUPAC(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C20H22N2O8S/c1-3-29-16(24)10-31-15-8-14-17(11(2)23)19(25)21(14)18(15)20(26)30-9-12-4-6-13(7-5-12)22(27)28/h4-7,11,14,17,23H,3,8-10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyBPHMCLJEPLKYJE-ZLENFMNRSA-N
MW450.47 g/mol
LogP1.76
Rot. Bonds9

About (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 138675194) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID138675194
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C20H22N2O8S/c1-3-29-16(24)10-31-15-8-14-17(11(2)23)19(25)21(14)18(15)20(26)30-9-12-4-6-13(7-5-12)22(27)28/h4-7,11,14,17,23H,3,8-10H2,1-2H3/t11-,14-,17+/m1/s1
InChIKeyBPHMCLJEPLKYJE-ZLENFMNRSA-N
XLogP1.76
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 138675194) is (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOC(=O)CSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BPHMCLJEPLKYJE-ZLENFMNRSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-3-29-16(24)10-31-15-8-14-17(11(2)23)19(25)21(14)18(15)20(26)30-9-12-4-6-13(7-5-12)22(27)28/h4-7,11,14,17,23H,3,8-10H2,1-2H3/t11-,14-,17+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 138675194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).