(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H19N3O6S — CID 54437898

IUPAC(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)C1(N)C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C17H19N3O6S/c1-9(21)17(18)14(23)19-12(16(2,3)27-15(17)19)13(22)26-8-10-4-6-11(7-5-10)20(24)25/h4-7,12,15H,8,18H2,1-3H3/t12-,15+,17?/m0/s1
InChIKeyWLZXZFUXKBBQRR-AJAMINHISA-N
MW393.42 g/mol
LogP0.99
Rot. Bonds5

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

(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54437898) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54437898
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)C1(N)C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C17H19N3O6S/c1-9(21)17(18)14(23)19-12(16(2,3)27-15(17)19)13(22)26-8-10-4-6-11(7-5-10)20(24)25/h4-7,12,15H,8,18H2,1-3H3/t12-,15+,17?/m0/s1
InChIKeyWLZXZFUXKBBQRR-AJAMINHISA-N
XLogP0.99
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817955
(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
benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54358261
(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 (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 (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70542895
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
(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 (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 (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)C1(N)C(=O)N2[C@@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)C(C)(C)S[C@@H]21.
What is the InChIKey of (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WLZXZFUXKBBQRR-AJAMINHISA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-9(21)17(18)14(23)19-12(16(2,3)27-15(17)19)13(22)26-8-10-4-6-11(7-5-10)20(24)25/h4-7,12,15H,8,18H2,1-3H3/t12-,15+,17?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54437898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).