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

C14H18Cl3NO6S — CID 22824549

IUPACmethyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)[C@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1(C)C
InChIInChI=1S/C14H18Cl3NO6S/c1-6(24-12(21)23-5-14(15,16)17)7-9(19)18-8(11(20)22-4)13(2,3)25-10(7)18/h6-8,10H,5H2,1-4H3/t6?,7-,8?,10+/m0/s1
InChIKeyOELLBCWUIIYMSD-IKBASURWSA-N
MW434.73 g/mol
LogP2.75
Rot. Bonds4

About 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

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 (PubChem CID 22824549) has the molecular formula C14H18Cl3NO6S and a molecular weight of 434.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22824549
Molecular FormulaC14H18Cl3NO6S
Molecular Weight434.73 g/mol
Exact Mass432.99
IUPAC Namemethyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C1N2C(=O)[C@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1(C)C
InChIInChI=1S/C14H18Cl3NO6S/c1-6(24-12(21)23-5-14(15,16)17)7-9(19)18-8(11(20)22-4)13(2,3)25-10(7)18/h6-8,10H,5H2,1-4H3/t6?,7-,8?,10+/m0/s1
InChIKeyOELLBCWUIIYMSD-IKBASURWSA-N
XLogP2.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
(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
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(E)-2-(2,2,2-trichloroethoxycarbonylamino)pent-3-enoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70435139
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
2-methoxycarbonyloxypropan-2-yl (2S,5R,6R)-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431506
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
(2S,5R,6S)-6-[[(Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88661785
1-propoxycarbonyloxyethyl 6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142775466
benzyl (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518805
1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1N2C(=O)[C@H](C(C)OC(=O)OCC(Cl)(Cl)Cl)[C@H]2SC1(C)C.
What is the InChIKey of 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?
The InChIKey is OELLBCWUIIYMSD-IKBASURWSA-N. The full InChI is InChI=1S/C14H18Cl3NO6S/c1-6(24-12(21)23-5-14(15,16)17)7-9(19)18-8(11(20)22-4)13(2,3)25-10(7)18/h6-8,10H,5H2,1-4H3/t6?,7-,8?,10+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22824549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).