(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H24FN3O6S — CID 151223486

IUPAC(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)(C)F)C2C1
InChIInChI=1S/C21H24FN3O6S/c1-12(26)23-8-9-32-16-10-15-17(21(2,3)22)19(27)24(15)18(16)20(28)31-11-13-4-6-14(7-5-13)25(29)30/h4-7,15,17H,8-11H2,1-3H3,(H,23,26)
InChIKeyNMTZBUCFPUHEQN-UHFFFAOYSA-N
MW465.50 g/mol
LogP2.70
Rot. Bonds9

About (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 151223486) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID151223486
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)(C)F)C2C1
InChIInChI=1S/C21H24FN3O6S/c1-12(26)23-8-9-32-16-10-15-17(21(2,3)22)19(27)24(15)18(16)20(28)31-11-13-4-6-14(7-5-13)25(29)30/h4-7,15,17H,8-11H2,1-3H3,(H,23,26)
InChIKeyNMTZBUCFPUHEQN-UHFFFAOYSA-N
XLogP2.70
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70534277
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57008723
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
(4-nitrophenyl)methyl 3-[2-[(1-bromo-2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70589418
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525411
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034
(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
(4-nitrophenyl)methyl (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 151223486) is (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(C(C)(C)F)C2C1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NMTZBUCFPUHEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-12(26)23-8-9-32-16-10-15-17(21(2,3)22)19(27)24(15)18(16)20(28)31-11-13-4-6-14(7-5-13)25(29)30/h4-7,15,17H,8-11H2,1-3H3,(H,23,26).
What are the key properties of (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 151223486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).