(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C16H16ClN3O6S — CID 70632389

IUPAC(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)NC1C(=O)N2CC(Cl)(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@H]12
InChIInChI=1S/C16H16ClN3O6S/c1-9(21)18-12-13(22)19-7-16(17,8-27-14(12)19)15(23)26-6-10-2-4-11(5-3-10)20(24)25/h2-5,12,14H,6-8H2,1H3,(H,18,21)/t12?,14-,16?/m1/s1
InChIKeyMJQCLBMFUKFEHW-CXOJTPOUSA-N
MW413.84 g/mol
LogP1.04
Rot. Bonds5

About (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70632389) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70632389
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCC(=O)NC1C(=O)N2CC(Cl)(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@H]12
InChIInChI=1S/C16H16ClN3O6S/c1-9(21)18-12-13(22)19-7-16(17,8-27-14(12)19)15(23)26-6-10-2-4-11(5-3-10)20(24)25/h2-5,12,14H,6-8H2,1H3,(H,18,21)/t12?,14-,16?/m1/s1
InChIKeyMJQCLBMFUKFEHW-CXOJTPOUSA-N
XLogP1.04
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173389553
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70636784
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88646116
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(4-nitrophenyl)methyl (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88737418
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 88605469
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70615075
(4-nitrophenyl)methyl (6R)-7-acetamido-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88815861
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70632389) is (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)NC1C(=O)N2CC(Cl)(C(=O)OCc3ccc([N+](=O)[O-])cc3)CS[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is MJQCLBMFUKFEHW-CXOJTPOUSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-9(21)18-12-13(22)19-7-16(17,8-27-14(12)19)15(23)26-6-10-2-4-11(5-3-10)20(24)25/h2-5,12,14H,6-8H2,1H3,(H,18,21)/t12?,14-,16?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 413.84 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70632389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).