(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H20N2O8S — CID 10093822

IUPAC(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)C[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H20N2O8S/c1-10(21)8-13-15(22)19-14(18(2,3)29(26,27)16(13)19)17(23)28-9-11-4-6-12(7-5-11)20(24)25/h4-7,13-14,16H,8-9H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyNVNKYMRRNDIRPH-IJEWVQPXSA-N
MW424.43 g/mol
LogP0.98
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10093822) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10093822
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)C[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C18H20N2O8S/c1-10(21)8-13-15(22)19-14(18(2,3)29(26,27)16(13)19)17(23)28-9-11-4-6-12(7-5-11)20(24)25/h4-7,13-14,16H,8-9H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyNVNKYMRRNDIRPH-IJEWVQPXSA-N
XLogP0.98
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98044954
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylaminomethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13270147
benzyl (2S,5R,6R)-6-[[2-(dimethylamino)acetyl]oxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469754
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]oxymethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469221
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
(4-nitrophenyl)methyl (2S,3R,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonyloxymethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88688914
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
dimethyl 2-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
CID 67916173
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10093822) is (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)C[C@@H]1C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NVNKYMRRNDIRPH-IJEWVQPXSA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-10(21)8-13-15(22)19-14(18(2,3)29(26,27)16(13)19)17(23)28-9-11-4-6-12(7-5-11)20(24)25/h4-7,13-14,16H,8-9H2,1-3H3/t13-,14+,16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10093822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).