[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

C10H12Cl3NO3 — CID 11012047

IUPAC[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO3/c1-9(2)16-6-4-3-5(7(6)17-9)15-8(14)10(11,12)13/h3-7,14H,1-2H3/b14-8+/t5-,6-,7+/m1/s1
InChIKeyLBHPYCMWOJRJEW-PNMYEBIFSA-N
MW300.57 g/mol
LogP2.81
Rot. Bonds1

About [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 11012047) has the molecular formula C10H12Cl3NO3 and a molecular weight of 300.57 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
PubChem CID11012047
Molecular FormulaC10H12Cl3NO3
Molecular Weight300.57 g/mol
Exact Mass298.99
IUPAC Name[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO3/c1-9(2)16-6-4-3-5(7(6)17-9)15-8(14)10(11,12)13/h3-7,14H,1-2H3/b14-8+/t5-,6-,7+/m1/s1
InChIKeyLBHPYCMWOJRJEW-PNMYEBIFSA-N
XLogP2.81
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538
[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
CID 11145581
[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enyl] 2,2,2-trichloroethanimidate
CID 60203593
[(1S,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297141
[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 102297142
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2,2,2-trichloroethanimidate
CID 102577344

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate (CID 11012047) is [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1C=C[C@H]2OC(C)(C)O[C@@H]12)C(Cl)(Cl)Cl.
What is the InChIKey of [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LBHPYCMWOJRJEW-PNMYEBIFSA-N. The full InChI is InChI=1S/C10H12Cl3NO3/c1-9(2)16-6-4-3-5(7(6)17-9)15-8(14)10(11,12)13/h3-7,14H,1-2H3/b14-8+/t5-,6-,7+/m1/s1.
What are the key properties of [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate?
[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 300.57 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).