2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate

C13H13Cl3N6O4S — CID 15582369

IUPAC2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
SMILESCC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)Cn3cnnn3)[C@H]1S2
InChIInChI=1S/C13H13Cl3N6O4S/c1-11-3-12(11,10(25)26-4-13(14,15)16)22-8(24)7(9(22)27-11)18-6(23)2-21-5-17-19-20-21/h5,7,9H,2-4H2,1H3,(H,18,23)/t7?,9-,11?,12?/m1/s1
InChIKeyJNCDPEQOAIAQNO-LELDVITJSA-N
MW455.71 g/mol
LogP-0.11
Rot. Bonds5

About 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate

2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate (PubChem CID 15582369) has the molecular formula C13H13Cl3N6O4S and a molecular weight of 455.71 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
PubChem CID15582369
Molecular FormulaC13H13Cl3N6O4S
Molecular Weight455.71 g/mol
Exact Mass453.98
IUPAC Name2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate
SMILESCC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)Cn3cnnn3)[C@H]1S2
InChIInChI=1S/C13H13Cl3N6O4S/c1-11-3-12(11,10(25)26-4-13(14,15)16)22-8(24)7(9(22)27-11)18-6(23)2-21-5-17-19-20-21/h5,7,9H,2-4H2,1H3,(H,18,23)/t7?,9-,11?,12?/m1/s1
InChIKeyJNCDPEQOAIAQNO-LELDVITJSA-N
XLogP-0.11
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.71
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate (CID 15582369) is 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate is CC12CC1(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)Cn3cnnn3)[C@H]1S2.
What is the InChIKey of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
The InChIKey is JNCDPEQOAIAQNO-LELDVITJSA-N. The full InChI is InChI=1S/C13H13Cl3N6O4S/c1-11-3-12(11,10(25)26-4-13(14,15)16)22-8(24)7(9(22)27-11)18-6(23)2-21-5-17-19-20-21/h5,7,9H,2-4H2,1H3,(H,18,23)/t7?,9-,11?,12?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate?
2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate has a molecular weight of 455.71 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylate is sourced from PubChem (CID 15582369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).