[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H19ClF3N3O5 — CID 154373500

IUPAC[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCON=NN1CCC[C@H]1CO)=C2
InChIInChI=1S/C18H19ClF3N3O5/c1-10-5-12(19)6-11-7-14(16(18(20,21)22)30-15(10)11)17(27)28-9-29-24-23-25-4-2-3-13(25)8-26/h5-7,13,16,26H,2-4,8-9H2,1H3/t13-,16-/m0/s1
InChIKeyRKIKMQIMXHTVJK-BBRMVZONSA-N
MW449.81 g/mol
LogP3.61
Rot. Bonds6

About [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 154373500) has the molecular formula C18H19ClF3N3O5 and a molecular weight of 449.81 g/mol. Its IUPAC name is [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID154373500
Molecular FormulaC18H19ClF3N3O5
Molecular Weight449.81 g/mol
Exact Mass449.10
IUPAC Name[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCON=NN1CCC[C@H]1CO)=C2
InChIInChI=1S/C18H19ClF3N3O5/c1-10-5-12(19)6-11-7-14(16(18(20,21)22)30-15(10)11)17(27)28-9-29-24-23-25-4-2-3-13(25)8-26/h5-7,13,16,26H,2-4,8-9H2,1H3/t13-,16-/m0/s1
InChIKeyRKIKMQIMXHTVJK-BBRMVZONSA-N
XLogP3.61
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 154373500) is [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCON=NN1CCC[C@H]1CO)=C2.
What is the InChIKey of [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is RKIKMQIMXHTVJK-BBRMVZONSA-N. The full InChI is InChI=1S/C18H19ClF3N3O5/c1-10-5-12(19)6-11-7-14(16(18(20,21)22)30-15(10)11)17(27)28-9-29-24-23-25-4-2-3-13(25)8-26/h5-7,13,16,26H,2-4,8-9H2,1H3/t13-,16-/m0/s1.
What are the key properties of [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 449.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 154373500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).