[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate

C15H15Cl3N4O2 — CID 10644074

IUPAC[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3N4O2/c16-15(17,18)14(19)24-12-8-4-7-11(21-22-20)13(12)23-9-10-5-2-1-3-6-10/h1-6,8,11-13,19H,7,9H2/b19-14+/t11-,12+,13+/m1/s1
InChIKeyWXGZUTQXNXCCLY-XHVFRWCOSA-N
MW389.67 g/mol
LogP4.94
Rot. Bonds5

About [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate

[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate (PubChem CID 10644074) has the molecular formula C15H15Cl3N4O2 and a molecular weight of 389.67 g/mol. Its IUPAC name is [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
PubChem CID10644074
Molecular FormulaC15H15Cl3N4O2
Molecular Weight389.67 g/mol
Exact Mass388.03
IUPAC Name[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H15Cl3N4O2/c16-15(17,18)14(19)24-12-8-4-7-11(21-22-20)13(12)23-9-10-5-2-1-3-6-10/h1-6,8,11-13,19H,7,9H2/b19-14+/t11-,12+,13+/m1/s1
InChIKeyWXGZUTQXNXCCLY-XHVFRWCOSA-N
XLogP4.94
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 146028881
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 10102671
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1R,3S,4S)-3-methyl-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl] 2,2,2-trichloroethanimidate
CID 58059617
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate (CID 10644074) is [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WXGZUTQXNXCCLY-XHVFRWCOSA-N. The full InChI is InChI=1S/C15H15Cl3N4O2/c16-15(17,18)14(19)24-12-8-4-7-11(21-22-20)13(12)23-9-10-5-2-1-3-6-10/h1-6,8,11-13,19H,7,9H2/b19-14+/t11-,12+,13+/m1/s1.
What are the key properties of [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate?
[(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate has a molecular weight of 389.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-5-azido-6-phenylmethoxycyclohex-2-en-1-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10644074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).