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

C19H22N2O8S — CID 45270662

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H22N2O8S/c1-12(29-11-27-8-7-26-2)16-17(22)20-15(10-30-18(16)20)19(23)28-9-13-3-5-14(6-4-13)21(24)25/h3-6,10,12,16,18H,7-9,11H2,1-2H3/t12-,16+,18+/m1/s1
InChIKeyIUQWHGMVZPNAGK-PUECVXPYSA-N
MW438.46 g/mol
LogP2.04
Rot. Bonds11

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

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45270662) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)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-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45270662
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C19H22N2O8S/c1-12(29-11-27-8-7-26-2)16-17(22)20-15(10-30-18(16)20)19(23)28-9-13-3-5-14(6-4-13)21(24)25/h3-6,10,12,16,18H,7-9,11H2,1-2H3/t12-,16+,18+/m1/s1
InChIKeyIUQWHGMVZPNAGK-PUECVXPYSA-N
XLogP2.04
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-methoxyethoxymethoxy)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-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45270662) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)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-(2-methoxyethoxymethoxy)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-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COCCOCO[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-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IUQWHGMVZPNAGK-PUECVXPYSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-12(29-11-27-8-7-26-2)16-17(22)20-15(10-30-18(16)20)19(23)28-9-13-3-5-14(6-4-13)21(24)25/h3-6,10,12,16,18H,7-9,11H2,1-2H3/t12-,16+,18+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 2.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(2-methoxyethoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45270662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).