[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate

C11H16Cl3NO2 — CID 176784720

IUPAC[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H](OCCCC)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO2/c1-2-3-6-16-8-4-5-9(7-8)17-10(15)11(12,13)14/h4-5,8-9,15H,2-3,6-7H2,1H3/b15-10+/t8-,9+/m1/s1
InChIKeyWXKCDVMJGGEYBZ-SFBSIPHCSA-N
MW300.61 g/mol
LogP3.86
Rot. Bonds5

About [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate

[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate (PubChem CID 176784720) has the molecular formula C11H16Cl3NO2 and a molecular weight of 300.61 g/mol. Its IUPAC name is [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
PubChem CID176784720
Molecular FormulaC11H16Cl3NO2
Molecular Weight300.61 g/mol
Exact Mass299.02
IUPAC Name[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=C[C@@H](OCCCC)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO2/c1-2-3-6-16-8-4-5-9(7-8)17-10(15)11(12,13)14/h4-5,8-9,15H,2-3,6-7H2,1H3/b15-10+/t8-,9+/m1/s1
InChIKeyWXKCDVMJGGEYBZ-SFBSIPHCSA-N
XLogP3.86
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 13225936
[(Z)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 11345570
[(2E)-octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 11737322
[(E)-hex-2-enyl] 2,2,2-trichloroethanimidate
CID 13225934
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 15738403
[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
CID 25259234
[(E)-oct-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 134896774
[(E,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
Cyclopent-2-en-1-yl 2,2,2-trichloroethanimidate
CID 23025307
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate (CID 176784720) is [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=C[C@@H](OCCCC)C1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WXKCDVMJGGEYBZ-SFBSIPHCSA-N. The full InChI is InChI=1S/C11H16Cl3NO2/c1-2-3-6-16-8-4-5-9(7-8)17-10(15)11(12,13)14/h4-5,8-9,15H,2-3,6-7H2,1H3/b15-10+/t8-,9+/m1/s1.
What are the key properties of [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate?
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate has a molecular weight of 300.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 176784720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).