2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H12Cl3N3O3S2 — CID 22789612

IUPAC2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(CSC#N)S[C@H]2C(N)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O3S2/c1-10(3-21-4-15)6(9(19)20-2-11(12,13)14)17-7(18)5(16)8(17)22-10/h5-6,8H,2-3,16H2,1H3/t5?,6?,8-,10?/m0/s1
InChIKeyDNBHERPCMJFUTI-DTRDVEORSA-N
MW404.73 g/mol
LogP1.48
Rot. Bonds4

About 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22789612) has the molecular formula C11H12Cl3N3O3S2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22789612
Molecular FormulaC11H12Cl3N3O3S2
Molecular Weight404.73 g/mol
Exact Mass402.94
IUPAC Name2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(CSC#N)S[C@H]2C(N)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3N3O3S2/c1-10(3-21-4-15)6(9(19)20-2-11(12,13)14)17-7(18)5(16)8(17)22-10/h5-6,8H,2-3,16H2,1H3/t5?,6?,8-,10?/m0/s1
InChIKeyDNBHERPCMJFUTI-DTRDVEORSA-N
XLogP1.48
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57242492
2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54443177
2,2,2-trichloroethyl (2S,3S,5S,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898463
(4-methoxyphenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165979
2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587464
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142358
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(5S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 54167677
2,2,2-trichloroethyl (6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54552865
2,2,2-trichloroethyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70361012

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22789612) is 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(CSC#N)S[C@H]2C(N)C(=O)N2C1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DNBHERPCMJFUTI-DTRDVEORSA-N. The full InChI is InChI=1S/C11H12Cl3N3O3S2/c1-10(3-21-4-15)6(9(19)20-2-11(12,13)14)17-7(18)5(16)8(17)22-10/h5-6,8H,2-3,16H2,1H3/t5?,6?,8-,10?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 404.73 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22789612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).