[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate

C11H18Cl3NO4 — CID 134176632

IUPAC[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate
SMILES[H]/N=C(/O[C@H](O[C@@H](C)CC)[C@H](C)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-5-6(2)17-9(7(3)18-8(4)16)19-10(15)11(12,13)14/h6-7,9,15H,5H2,1-4H3/b15-10+/t6-,7-,9-/m0/s1
InChIKeyPJWWZCMLDKJFKU-OOKITFPVSA-N
MW334.63 g/mol
LogP3.44
Rot. Bonds6

About [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate

[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate (PubChem CID 134176632) has the molecular formula C11H18Cl3NO4 and a molecular weight of 334.63 g/mol. Its IUPAC name is [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate
PubChem CID134176632
Molecular FormulaC11H18Cl3NO4
Molecular Weight334.63 g/mol
Exact Mass333.03
IUPAC Name[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate
SMILES[H]/N=C(/O[C@H](O[C@@H](C)CC)[C@H](C)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO4/c1-5-6(2)17-9(7(3)18-8(4)16)19-10(15)11(12,13)14/h6-7,9,15H,5H2,1-4H3/b15-10+/t6-,7-,9-/m0/s1
InChIKeyPJWWZCMLDKJFKU-OOKITFPVSA-N
XLogP3.44
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate?
The IUPAC name of [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate (CID 134176632) is [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate?
The canonical SMILES for [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate is [H]/N=C(/O[C@H](O[C@@H](C)CC)[C@H](C)OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate?
The InChIKey is PJWWZCMLDKJFKU-OOKITFPVSA-N. The full InChI is InChI=1S/C11H18Cl3NO4/c1-5-6(2)17-9(7(3)18-8(4)16)19-10(15)11(12,13)14/h6-7,9,15H,5H2,1-4H3/b15-10+/t6-,7-,9-/m0/s1.
What are the key properties of [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate?
[(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate has a molecular weight of 334.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(2S)-butan-2-yl]oxy-1-(2,2,2-trichloroethanimidoyl)oxypropan-2-yl] acetate is sourced from PubChem (CID 134176632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).