(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C13H16Cl3NO7S — CID 70554068

IUPAC(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCOC1(C(=O)O)CN2C(=O)[C@H](C(C)OC(=O)OC(Cl)C(Cl)Cl)[C@H]2S1
InChIInChI=1S/C13H16Cl3NO7S/c1-3-22-13(11(19)20)4-17-9(18)6(10(17)25-13)5(2)23-12(21)24-8(16)7(14)15/h5-8,10H,3-4H2,1-2H3,(H,19,20)/t5?,6-,8?,10+,13?/m0/s1
InChIKeyPGLQTEGUUCSJGX-NIDWEUPJSA-N
MW436.70 g/mol
LogP2.25
Rot. Bonds7

About (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70554068) has the molecular formula C13H16Cl3NO7S and a molecular weight of 436.70 g/mol. Its IUPAC name is (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70554068
Molecular FormulaC13H16Cl3NO7S
Molecular Weight436.70 g/mol
Exact Mass434.97
IUPAC Name(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCCOC1(C(=O)O)CN2C(=O)[C@H](C(C)OC(=O)OC(Cl)C(Cl)Cl)[C@H]2S1
InChIInChI=1S/C13H16Cl3NO7S/c1-3-22-13(11(19)20)4-17-9(18)6(10(17)25-13)5(2)23-12(21)24-8(16)7(14)15/h5-8,10H,3-4H2,1-2H3,(H,19,20)/t5?,6-,8?,10+,13?/m0/s1
InChIKeyPGLQTEGUUCSJGX-NIDWEUPJSA-N
XLogP2.25
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70554068) is (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CCOC1(C(=O)O)CN2C(=O)[C@H](C(C)OC(=O)OC(Cl)C(Cl)Cl)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is PGLQTEGUUCSJGX-NIDWEUPJSA-N. The full InChI is InChI=1S/C13H16Cl3NO7S/c1-3-22-13(11(19)20)4-17-9(18)6(10(17)25-13)5(2)23-12(21)24-8(16)7(14)15/h5-8,10H,3-4H2,1-2H3,(H,19,20)/t5?,6-,8?,10+,13?/m0/s1.
What are the key properties of (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 436.70 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-ethoxy-7-oxo-6-[1-(1,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70554068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).