[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H16Cl2F3N3O6 — CID 118239228

IUPAC[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)30-14(9)13(19)6-10)16(27)28-8-29-25-24(31-25)23-3-1-2-11(23)7-26/h4-6,11,15,26H,1-3,7-8H2/t11-,15?,24?,25?/m0/s1
InChIKeyUUNFPXKMBHEVSJ-STFMYKIFSA-N
MW486.23 g/mol
LogP2.62
Rot. Bonds6

About [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118239228) has the molecular formula C17H16Cl2F3N3O6 and a molecular weight of 486.23 g/mol. Its IUPAC name is [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118239228
Molecular FormulaC17H16Cl2F3N3O6
Molecular Weight486.23 g/mol
Exact Mass485.04
IUPAC Name[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)30-14(9)13(19)6-10)16(27)28-8-29-25-24(31-25)23-3-1-2-11(23)7-26/h4-6,11,15,26H,1-3,7-8H2/t11-,15?,24?,25?/m0/s1
InChIKeyUUNFPXKMBHEVSJ-STFMYKIFSA-N
XLogP2.62
TPSA91.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118239228) is [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCOn1on1N1CCC[C@H]1CO)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is UUNFPXKMBHEVSJ-STFMYKIFSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O6/c18-10-4-9-5-12(15(17(20,21)22)30-14(9)13(19)6-10)16(27)28-8-29-25-24(31-25)23-3-1-2-11(23)7-26/h4-6,11,15,26H,1-3,7-8H2/t11-,15?,24?,25?/m0/s1.
What are the key properties of [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 486.23 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]oxadiaziridin-2-yl]oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118239228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).