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

C17H19N3O6S — CID 88783269

IUPAC(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C17H19N3O6S/c1-10(21)18-17(16(2,3)27-14-8-13(22)19(14)17)15(23)26-9-11-4-6-12(7-5-11)20(24)25/h4-7,14H,8-9H2,1-3H3,(H,18,21)/t14-,17?/m1/s1
InChIKeyBMSORPHNPOFVOD-XPCCGILXSA-N
MW393.42 g/mol
LogP1.55
Rot. Bonds5

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

(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88783269) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88783269
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2SC1(C)C
InChIInChI=1S/C17H19N3O6S/c1-10(21)18-17(16(2,3)27-14-8-13(22)19(14)17)15(23)26-9-11-4-6-12(7-5-11)20(24)25/h4-7,14H,8-9H2,1-3H3,(H,18,21)/t14-,17?/m1/s1
InChIKeyBMSORPHNPOFVOD-XPCCGILXSA-N
XLogP1.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88753384
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70552039
(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70433757
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
[1-(3,4-diacetyloxyphenyl)-2-oxo-2-[[(2S,5R,6S)-3,3,6-trimethyl-2-phenylmethoxycarbonyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]amino]ethyl]-[(4-nitrophenyl)methyl]carbamic acid
CID 88652897
(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(2S,5R)-2-[[2-[formamido-[(4-nitro-2-phenylphenyl)methoxycarbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70551811

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88783269) is (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC1(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C[C@H]2SC1(C)C.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BMSORPHNPOFVOD-XPCCGILXSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-10(21)18-17(16(2,3)27-14-8-13(22)19(14)17)15(23)26-9-11-4-6-12(7-5-11)20(24)25/h4-7,14H,8-9H2,1-3H3,(H,18,21)/t14-,17?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (5R)-2-acetamido-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 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88783269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).