[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium

C20H24ClF3N3O7+ — CID 144889848

IUPAC[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
SMILESCN(CCC(=O)O)[N+](=O)NOCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H-,25,28,29,31)/p+1/t17-/m0/s1
InChIKeyBIDCORWPCCWDBP-KRWDZBQOSA-O
MW510.87 g/mol
LogP3.38
Rot. Bonds9

About [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium

[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium (PubChem CID 144889848) has the molecular formula C20H24ClF3N3O7+ and a molecular weight of 510.87 g/mol. Its IUPAC name is [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium.

Molecular Properties

Compound Name[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
PubChem CID144889848
Molecular FormulaC20H24ClF3N3O7+
Molecular Weight510.87 g/mol
Exact Mass510.12
IUPAC Name[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
SMILESCN(CCC(=O)O)[N+](=O)NOCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H-,25,28,29,31)/p+1/t17-/m0/s1
InChIKeyBIDCORWPCCWDBP-KRWDZBQOSA-O
XLogP3.38
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.87
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium?
The IUPAC name of [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium (CID 144889848) is [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium.
What is the SMILES notation for [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium?
The canonical SMILES for [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium is CN(CCC(=O)O)[N+](=O)NOCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F.
What is the InChIKey of [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium?
The InChIKey is BIDCORWPCCWDBP-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H23ClF3N3O7/c1-19(2,3)13-9-15-11(8-14(13)21)7-12(17(34-15)20(22,23)24)18(30)32-10-33-25-27(31)26(4)6-5-16(28)29/h7-9,17H,5-6,10H2,1-4H3,(H-,25,28,29,31)/p+1/t17-/m0/s1.
What are the key properties of [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium?
[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium has a molecular weight of 510.87 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium is sourced from PubChem (CID 144889848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).