1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide

C66H97BrF8N3O12Si- — CID 160645974

IUPAC1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide
SMILESC.C.CC1(C(=O)O)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COC(=O)/C(=C/c1ccc(F)cc1F)OC.COC(=O)C(C)OC.COC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COCN(C[SiH2]C)C(C)(C)C.O=Cc1ccc(F)cc1F.[Br-]
InChIInChI=1S/C17H23F2NO2.C16H21F2NO2.C11H10F2O3.C8H21NOSi.C7H4F2O.C5H10O3.2CH4.BrH/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19;1-15(2,3)19-8-12(16(4,9-19)14(20)21)11-6-5-10(17)7-13(11)18;1-15-10(11(14)16-2)5-7-3-4-8(12)6-9(7)13;1-8(2,3)9(6-10-4)7-11-5;8-6-2-1-5(4-10)7(9)3-6;1-4(7-2)5(6)8-3;;;/h6-8,13H,9-10H2,1-5H3;5-7,12H,8-9H2,1-4H3,(H,20,21);3-6H,1-2H3;6-7,11H2,1-5H3;1-4H;4H,1-3H3;2*1H4;1H/p-1/b;;10-5-;;;;;;
InChIKeyABHQNKMBEIFBDM-WQNIPSBASA-M
MW1384.48 g/mol
LogP9.83
Rot. Bonds14

About 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide

1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide (PubChem CID 160645974) has the molecular formula C66H97BrF8N3O12Si- and a molecular weight of 1384.48 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide.

Molecular Properties

Compound Name1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide
PubChem CID160645974
Molecular FormulaC66H97BrF8N3O12Si-
Molecular Weight1384.48 g/mol
Exact Mass1382.59
IUPAC Name1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide
SMILESC.C.CC1(C(=O)O)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COC(=O)/C(=C/c1ccc(F)cc1F)OC.COC(=O)C(C)OC.COC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COCN(C[SiH2]C)C(C)(C)C.O=Cc1ccc(F)cc1F.[Br-]
InChIInChI=1S/C17H23F2NO2.C16H21F2NO2.C11H10F2O3.C8H21NOSi.C7H4F2O.C5H10O3.2CH4.BrH/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19;1-15(2,3)19-8-12(16(4,9-19)14(20)21)11-6-5-10(17)7-13(11)18;1-15-10(11(14)16-2)5-7-3-4-8(12)6-9(7)13;1-8(2,3)9(6-10-4)7-11-5;8-6-2-1-5(4-10)7(9)3-6;1-4(7-2)5(6)8-3;;;/h6-8,13H,9-10H2,1-5H3;5-7,12H,8-9H2,1-4H3,(H,20,21);3-6H,1-2H3;6-7,11H2,1-5H3;1-4H;4H,1-3H3;2*1H4;1H/p-1/b;;10-5-;;;;;;
InChIKeyABHQNKMBEIFBDM-WQNIPSBASA-M
XLogP9.83
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.48
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide with MolForge

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Related Compounds

methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160645976
(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine
CID 161323174
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
methyl (2R)-2-[(4R)-6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-3-methylbutanoate
CID 125044410
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132387
(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
CID 162607243
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 145242883
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 61433274
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]-propan-2-ylamino]propanoic acid
CID 119207545

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide?
The IUPAC name of 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide (CID 160645974) is 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide.
What is the SMILES notation for 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide?
The canonical SMILES for 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide is C.C.CC1(C(=O)O)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COC(=O)/C(=C/c1ccc(F)cc1F)OC.COC(=O)C(C)OC.COC(=O)C1(C)CN(C(C)(C)C)CC1c1ccc(F)cc1F.COCN(C[SiH2]C)C(C)(C)C.O=Cc1ccc(F)cc1F.[Br-].
What is the InChIKey of 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide?
The InChIKey is ABHQNKMBEIFBDM-WQNIPSBASA-M. The full InChI is InChI=1S/C17H23F2NO2.C16H21F2NO2.C11H10F2O3.C8H21NOSi.C7H4F2O.C5H10O3.2CH4.BrH/c1-16(2,3)20-9-13(17(4,10-20)15(21)22-5)12-7-6-11(18)8-14(12)19;1-15(2,3)19-8-12(16(4,9-19)14(20)21)11-6-5-10(17)7-13(11)18;1-15-10(11(14)16-2)5-7-3-4-8(12)6-9(7)13;1-8(2,3)9(6-10-4)7-11-5;8-6-2-1-5(4-10)7(9)3-6;1-4(7-2)5(6)8-3;;;/h6-8,13H,9-10H2,1-5H3;5-7,12H,8-9H2,1-4H3,(H,20,21);3-6H,1-2H3;6-7,11H2,1-5H3;1-4H;4H,1-3H3;2*1H4;1H/p-1/b;;10-5-;;;;;;.
What are the key properties of 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide?
1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide has a molecular weight of 1384.48 g/mol, XLogP of 9.83, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;methane;N-(methoxymethyl)-2-methyl-N-(methylsilylmethyl)propan-2-amine;methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (Z)-3-(2,4-difluorophenyl)-2-methoxyprop-2-enoate;methyl 2-methoxypropanoate;bromide is sourced from PubChem (CID 160645974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).