[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate

C9H12Cl3NO3 — CID 102297142

IUPAC[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=CC[C@H]1OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-14-5-15-6-3-2-4-7(6)16-8(13)9(10,11)12/h2,4,6-7,13H,3,5H2,1H3/b13-8+/t6-,7-/m1/s1
InChIKeyUIRRTCDDMIZCKW-NUJMELNCSA-N
MW288.56 g/mol
LogP2.67
Rot. Bonds4

About [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate

[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate (PubChem CID 102297142) has the molecular formula C9H12Cl3NO3 and a molecular weight of 288.56 g/mol. Its IUPAC name is [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
PubChem CID102297142
Molecular FormulaC9H12Cl3NO3
Molecular Weight288.56 g/mol
Exact Mass286.99
IUPAC Name[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H]1C=CC[C@H]1OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-14-5-15-6-3-2-4-7(6)16-8(13)9(10,11)12/h2,4,6-7,13H,3,5H2,1H3/b13-8+/t6-,7-/m1/s1
InChIKeyUIRRTCDDMIZCKW-NUJMELNCSA-N
XLogP2.67
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 11012047
[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11301119
[(E,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11784067
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870589
[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870602
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(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,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate (CID 102297142) is [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H]1C=CC[C@H]1OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The InChIKey is UIRRTCDDMIZCKW-NUJMELNCSA-N. The full InChI is InChI=1S/C9H12Cl3NO3/c1-14-5-15-6-3-2-4-7(6)16-8(13)9(10,11)12/h2,4,6-7,13H,3,5H2,1H3/b13-8+/t6-,7-/m1/s1.
What are the key properties of [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
[(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate has a molecular weight of 288.56 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-(methoxymethoxy)cyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102297142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).