(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C15H16ClN3O5S — CID 21314184

IUPAC(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC1(Cl)CSC2C(N)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O5S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23/h2-5,10-11,13H,6-7,17H2,1H3
InChIKeyINEQJQBVVQIVAX-UHFFFAOYSA-N
MW385.83 g/mol
LogP1.25
Rot. Bonds4

About (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 21314184) has the molecular formula C15H16ClN3O5S and a molecular weight of 385.83 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID21314184
Molecular FormulaC15H16ClN3O5S
Molecular Weight385.83 g/mol
Exact Mass385.05
IUPAC Name(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC1(Cl)CSC2C(N)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O5S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23/h2-5,10-11,13H,6-7,17H2,1H3
InChIKeyINEQJQBVVQIVAX-UHFFFAOYSA-N
XLogP1.25
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 51.25
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-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3S,6R,7R)-7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 86734113
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(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 (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13276384
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(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
(4-nitrophenyl)methyl (6S,7S)-3-acetyloxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54113092
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 21314184) is (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC1(Cl)CSC2C(N)C(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is INEQJQBVVQIVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O5S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23/h2-5,10-11,13H,6-7,17H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 385.83 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 21314184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).