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

C13H16Cl3NO7S — CID 70471326

IUPAC(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-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)OCC(Cl)(Cl)Cl)[C@H]2S1
InChIInChI=1S/C13H16Cl3NO7S/c1-3-23-12(10(19)20)4-17-8(18)7(9(17)25-12)6(2)24-11(21)22-5-13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9+,12?/m0/s1
InChIKeyXNFPVWNQXGBRAD-UNCRMDLESA-N
MW436.70 g/mol
LogP2.25
Rot. Bonds6

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

(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70471326) 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-(2,2,2-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-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70471326
Molecular FormulaC13H16Cl3NO7S
Molecular Weight436.70 g/mol
Exact Mass434.97
IUPAC Name(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-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)OCC(Cl)(Cl)Cl)[C@H]2S1
InChIInChI=1S/C13H16Cl3NO7S/c1-3-23-12(10(19)20)4-17-8(18)7(9(17)25-12)6(2)24-11(21)22-5-13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9+,12?/m0/s1
InChIKeyXNFPVWNQXGBRAD-UNCRMDLESA-N
XLogP2.25
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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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Related Compounds

(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
methyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22824549
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90475985
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 172727404
prop-2-enyl (5R,6S)-7-oxo-3-(phenoxymethyl)-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70362177
O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 57260762
[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
CID 13491540
[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
CID 172827681
1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 88659217
1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
CID 13120868
1-[(4S)-5-chloro-5-methyl-2,3,6-trioxo-1-azabicyclo[2.1.1]hexan-4-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 70578444

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-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-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70471326) is (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-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-(2,2,2-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-(2,2,2-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)OCC(Cl)(Cl)Cl)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is XNFPVWNQXGBRAD-UNCRMDLESA-N. The full InChI is InChI=1S/C13H16Cl3NO7S/c1-3-23-12(10(19)20)4-17-8(18)7(9(17)25-12)6(2)24-11(21)22-5-13(14,15)16/h6-7,9H,3-5H2,1-2H3,(H,19,20)/t6?,7-,9+,12?/m0/s1.
What are the key properties of (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-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, 6 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-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70471326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).