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

C18H19Cl3N2O4S — CID 70594015

IUPAC2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N2O4S/c1-17(2)13(16(26)27-9-18(19,20)21)23-14(25)12(15(23)28-17)22-11(24)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13+,15+/m1/s1
InChIKeyHTXDYUAMCONEPD-IPYPFGDCSA-N
MW465.79 g/mol
LogP2.69
Rot. Bonds5

About 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

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 (PubChem CID 70594015) has the molecular formula C18H19Cl3N2O4S and a molecular weight of 465.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70594015
Molecular FormulaC18H19Cl3N2O4S
Molecular Weight465.79 g/mol
Exact Mass464.01
IUPAC Name2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H19Cl3N2O4S/c1-17(2)13(16(26)27-9-18(19,20)21)23-14(25)12(15(23)28-17)22-11(24)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13+,15+/m1/s1
InChIKeyHTXDYUAMCONEPD-IPYPFGDCSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
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
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
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-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
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-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10938933
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is HTXDYUAMCONEPD-IPYPFGDCSA-N. The full InChI is InChI=1S/C18H19Cl3N2O4S/c1-17(2)13(16(26)27-9-18(19,20)21)23-14(25)12(15(23)28-17)22-11(24)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.79 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70594015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).