diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

C41H56ClF6N6O9Si+ — CID 167625385

IUPACdiazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)C=[N+]=N.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O.CCOC(=O)Cl.C[Si](C)(C)C=[N+]=[N-]
InChIInChI=1S/C17H19F3N3O3.C16H18F3NO4.C4H10N2Si.C3H5ClO2.CH4/c1-17(2,3)26-16(25)23-8-9(6-12(23)13(24)7-22-21)14-10(18)4-5-11(19)15(14)20;1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19;1-7(2,3)4-6-5;1-2-6-3(4)5;/h4-5,7,9,12,21H,6,8H2,1-3H3;4-5,8,11H,6-7H2,1-3H3,(H,21,22);4H,1-3H3;2H2,1H3;1H4/q+1;;;;/t9-,12?;8-,11?;;;/m00.../s1
InChIKeyNAIVDYAKMTVFCC-RTCZITRASA-N
MW954.46 g/mol
LogP9.54
Rot. Bonds7

About diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid

diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 167625385) has the molecular formula C41H56ClF6N6O9Si+ and a molecular weight of 954.46 g/mol. Its IUPAC name is diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namediazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID167625385
Molecular FormulaC41H56ClF6N6O9Si+
Molecular Weight954.46 g/mol
Exact Mass953.35
IUPAC Namediazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)C=[N+]=N.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O.CCOC(=O)Cl.C[Si](C)(C)C=[N+]=[N-]
InChIInChI=1S/C17H19F3N3O3.C16H18F3NO4.C4H10N2Si.C3H5ClO2.CH4/c1-17(2,3)26-16(25)23-8-9(6-12(23)13(24)7-22-21)14-10(18)4-5-11(19)15(14)20;1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19;1-7(2,3)4-6-5;1-2-6-3(4)5;/h4-5,7,9,12,21H,6,8H2,1-3H3;4-5,8,11H,6-7H2,1-3H3,(H,21,22);4H,1-3H3;2H2,1H3;1H4/q+1;;;;/t9-,12?;8-,11?;;;/m00.../s1
InChIKeyNAIVDYAKMTVFCC-RTCZITRASA-N
XLogP9.54
TPSA214.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.46
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
tert-butyl (4R)-2-carbamoyl-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 134374091
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
(2S,4S)-4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 142268518
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300

Frequently Asked Questions

What is the IUPAC name of diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 167625385) is diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is C.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)C=[N+]=N.CC(C)(C)OC(=O)N1C[C@@H](c2c(F)ccc(F)c2F)CC1C(=O)O.CCOC(=O)Cl.C[Si](C)(C)C=[N+]=[N-].
What is the InChIKey of diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NAIVDYAKMTVFCC-RTCZITRASA-N. The full InChI is InChI=1S/C17H19F3N3O3.C16H18F3NO4.C4H10N2Si.C3H5ClO2.CH4/c1-17(2,3)26-16(25)23-8-9(6-12(23)13(24)7-22-21)14-10(18)4-5-11(19)15(14)20;1-16(2,3)24-15(23)20-7-8(6-11(20)14(21)22)12-9(17)4-5-10(18)13(12)19;1-7(2,3)4-6-5;1-2-6-3(4)5;/h4-5,7,9,12,21H,6,8H2,1-3H3;4-5,8,11H,6-7H2,1-3H3,(H,21,22);4H,1-3H3;2H2,1H3;1H4/q+1;;;;/t9-,12?;8-,11?;;;/m00.../s1.
What are the key properties of diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid?
diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 954.46 g/mol, XLogP of 9.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diazomethyl(trimethyl)silane;ethyl carbonochloridate;imino-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethylidene]azanium;methane;(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167625385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).