(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N2O5S — CID 70533546

IUPAC(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCS[C@H]1CC2[C@H](CC)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5S/c1-3-13-14-9-15(26-4-2)16(19(14)17(13)21)18(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,13-16H,3-4,9-10H2,1-2H3/t13-,14?,15-,16-/m0/s1
InChIKeyXBMAGJBAKDPSPY-PBBYBOOSSA-N
MW378.45 g/mol
LogP2.77
Rot. Bonds7

About (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70533546) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70533546
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCS[C@H]1CC2[C@H](CC)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O5S/c1-3-13-14-9-15(26-4-2)16(19(14)17(13)21)18(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,13-16H,3-4,9-10H2,1-2H3/t13-,14?,15-,16-/m0/s1
InChIKeyXBMAGJBAKDPSPY-PBBYBOOSSA-N
XLogP2.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762
(4-nitrophenyl)methyl (2S,3R,6R,7R)-3-[tert-butyl(dimethyl)silyl]oxy-7-ethyl-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10790235
(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131
(4-nitrophenyl)methyl 3-[2-(dimethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525386
(4-nitrophenyl)methyl (2S,3R)-3-[2-(methylcarbamoyloxy)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526450
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54010568
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70533546) is (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCS[C@H]1CC2[C@H](CC)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XBMAGJBAKDPSPY-PBBYBOOSSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-13-14-9-15(26-4-2)16(19(14)17(13)21)18(22)25-10-11-5-7-12(8-6-11)20(23)24/h5-8,13-16H,3-4,9-10H2,1-2H3/t13-,14?,15-,16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).