(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium

C20H21ClF3N3O7 — CID 118247778

IUPAC(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)O/N=[N+](\[O-])N1CCC[C@H]1C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C20H21ClF3N3O7/c1-9-7-15-12(10(2)16(9)21)8-13(17(33-15)20(22,23)24)19(30)32-11(3)34-25-27(31)26-6-4-5-14(26)18(28)29/h7-8,11,14,17H,4-6H2,1-3H3,(H,28,29)/b27-25-/t11?,14-,17-/m0/s1
InChIKeyVCNARWTVMPMADH-YOIVEYRMSA-N
MW507.85 g/mol
LogP3.91
Rot. Bonds6

About (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium

(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium (PubChem CID 118247778) has the molecular formula C20H21ClF3N3O7 and a molecular weight of 507.85 g/mol. Its IUPAC name is (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium
PubChem CID118247778
Molecular FormulaC20H21ClF3N3O7
Molecular Weight507.85 g/mol
Exact Mass507.10
IUPAC Name(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium
SMILESCc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)O/N=[N+](\[O-])N1CCC[C@H]1C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C20H21ClF3N3O7/c1-9-7-15-12(10(2)16(9)21)8-13(17(33-15)20(22,23)24)19(30)32-11(3)34-25-27(31)26-6-4-5-14(26)18(28)29/h7-8,11,14,17H,4-6H2,1-3H3,(H,28,29)/b27-25-/t11?,14-,17-/m0/s1
InChIKeyVCNARWTVMPMADH-YOIVEYRMSA-N
XLogP3.91
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium?
The IUPAC name of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium (CID 118247778) is (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium is Cc1cc2c(c(C)c1Cl)C=C(C(=O)OC(C)O/N=[N+](\[O-])N1CCC[C@H]1C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium?
The InChIKey is VCNARWTVMPMADH-YOIVEYRMSA-N. The full InChI is InChI=1S/C20H21ClF3N3O7/c1-9-7-15-12(10(2)16(9)21)8-13(17(33-15)20(22,23)24)19(30)32-11(3)34-25-27(31)26-6-4-5-14(26)18(28)29/h7-8,11,14,17H,4-6H2,1-3H3,(H,28,29)/b27-25-/t11?,14-,17-/m0/s1.
What are the key properties of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium?
(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium has a molecular weight of 507.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[1-[(2S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxyimino]-oxidoazanium is sourced from PubChem (CID 118247778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).