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

C18H19Cl3N2O5S — CID 88753384

IUPAC7-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
SMILESCC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C.c1ccc2c(c1)O2
InChIInChI=1S/C12H15Cl3N2O4S.C6H4O/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12;1-2-4-6-5(3-1)7-6/h8H,4-5H2,1-3H3,(H,16,18);1-4H/t8-,12?;/m1./s1
InChIKeyKELOJKDGNHOGEG-CFKUEIMKSA-N
MW481.79 g/mol
LogP3.61
Rot. Bonds3

About 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

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 (PubChem CID 88753384) has the molecular formula C18H19Cl3N2O5S and a molecular weight of 481.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID88753384
Molecular FormulaC18H19Cl3N2O5S
Molecular Weight481.79 g/mol
Exact Mass480.01
IUPAC Name7-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
SMILESCC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C.c1ccc2c(c1)O2
InChIInChI=1S/C12H15Cl3N2O4S.C6H4O/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12;1-2-4-6-5(3-1)7-6/h8H,4-5H2,1-3H3,(H,16,18);1-4H/t8-,12?;/m1./s1
InChIKeyKELOJKDGNHOGEG-CFKUEIMKSA-N
XLogP3.61
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2,2,2-trichloroethyl (2S,5R)-3,3-dimethyl-7-oxo-2-[(2,2,2-trichloroacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54065441
(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 88797974
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88797352
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
methyl (5R)-3,3-dimethyl-7-oxo-2-(propanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70552039
(2S,5R)-2-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70575805
(2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22801740
(2S,5R)-2-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54421755
1-acetyloxyethyl (2S,5R)-2-benzyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22803463
(2S,5R)-3,3-dimethyl-7-oxo-2-(1,3-thiazolidine-2-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57123105
(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 88841529
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C[C@H]2SC1(C)C.c1ccc2c(c1)O2.
What is the InChIKey of 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?
The InChIKey is KELOJKDGNHOGEG-CFKUEIMKSA-N. The full InChI is InChI=1S/C12H15Cl3N2O4S.C6H4O/c1-6(18)16-12(9(20)21-5-11(13,14)15)10(2,3)22-8-4-7(19)17(8)12;1-2-4-6-5(3-1)7-6/h8H,4-5H2,1-3H3,(H,16,18);1-4H/t8-,12?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 481.79 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88753384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).