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

C17H18N2O7S — CID 45269832

IUPAC(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C17H18N2O7S/c1-10(26-9-24-2)14-15(20)18-13(8-27-16(14)18)17(21)25-7-11-3-5-12(6-4-11)19(22)23/h3-6,8,10,14,16H,7,9H2,1-2H3/t10-,14+,16+/m1/s1
InChIKeyWRQWEQUOROTNTG-OOVXXXAESA-N
MW394.41 g/mol
LogP2.02
Rot. Bonds8

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

(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 45269832) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)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-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID45269832
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12
InChIInChI=1S/C17H18N2O7S/c1-10(26-9-24-2)14-15(20)18-13(8-27-16(14)18)17(21)25-7-11-3-5-12(6-4-11)19(22)23/h3-6,8,10,14,16H,7,9H2,1-2H3/t10-,14+,16+/m1/s1
InChIKeyWRQWEQUOROTNTG-OOVXXXAESA-N
XLogP2.02
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)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-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 45269832) is (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)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-(methoxymethoxy)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-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COCO[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-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WRQWEQUOROTNTG-OOVXXXAESA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-10(26-9-24-2)14-15(20)18-13(8-27-16(14)18)17(21)25-7-11-3-5-12(6-4-11)19(22)23/h3-6,8,10,14,16H,7,9H2,1-2H3/t10-,14+,16+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 2.02, 8 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-(methoxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 45269832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).