disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol

C78H107BrF5N5Na2O17 — CID 159187501

IUPACdisodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@H]1C(N)=O.CO.CO.COC(=O)[C@@H]1CC[C@H](c2ccc(O)cc2)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.Fc1ccccc1CBr.NC=O.[2H]CF.[2H]CF.[CH3-].[CH3-].[Na+].[Na+]
InChIInChI=1S/C24H28FNO5.C23H27FN2O4.C17H23NO5.C7H6BrF.2CH3F.CH3NO.2CH4O.2CH3.2Na/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25;1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24;1-17(2,3)23-16(21)18-13(9-10-14(18)15(20)22-4)11-5-7-12(19)8-6-11;8-5-6-3-1-2-4-7(6)9;2*1-2;2-1-3;2*1-2;;;;/h5-12,20-21H,13-15H2,1-4H3;4-11,19-20H,12-14H2,1-3H3,(H2,25,27);5-8,13-14,19H,9-10H2,1-4H3;1-4H,5H2;2*1H3;1H,(H2,2,3);2*2H,1H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1/t20-,21+;19-,20+;13-,14+;;;;;;;;;;/m111........../s1/i;;;;2*1D;;;;;;;
InChIKeyJPPLJCSFJQEOPS-SGZLQDJXSA-N
MW1609.62 g/mol
LogP9.47
Rot. Bonds13

About disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol

disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol (PubChem CID 159187501) has the molecular formula C78H107BrF5N5Na2O17 and a molecular weight of 1609.62 g/mol. Its IUPAC name is disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol.

Molecular Properties

Compound Namedisodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol
PubChem CID159187501
Molecular FormulaC78H107BrF5N5Na2O17
Molecular Weight1609.62 g/mol
Exact Mass1607.67
IUPAC Namedisodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@H]1C(N)=O.CO.CO.COC(=O)[C@@H]1CC[C@H](c2ccc(O)cc2)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.Fc1ccccc1CBr.NC=O.[2H]CF.[2H]CF.[CH3-].[CH3-].[Na+].[Na+]
InChIInChI=1S/C24H28FNO5.C23H27FN2O4.C17H23NO5.C7H6BrF.2CH3F.CH3NO.2CH4O.2CH3.2Na/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25;1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24;1-17(2,3)23-16(21)18-13(9-10-14(18)15(20)22-4)11-5-7-12(19)8-6-11;8-5-6-3-1-2-4-7(6)9;2*1-2;2-1-3;2*1-2;;;;/h5-12,20-21H,13-15H2,1-4H3;4-11,19-20H,12-14H2,1-3H3,(H2,25,27);5-8,13-14,19H,9-10H2,1-4H3;1-4H,5H2;2*1H3;1H,(H2,2,3);2*2H,1H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1/t20-,21+;19-,20+;13-,14+;;;;;;;;;;/m111........../s1/i;;;;2*1D;;;;;;;
InChIKeyJPPLJCSFJQEOPS-SGZLQDJXSA-N
XLogP9.47
TPSA306.55 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001609.62
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol with MolForge

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Related Compounds

tert-butyl 2-[4-[(2-fluorophenyl)methoxy]phenyl]-5-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 69157010
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59468906
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(4-bromobut-2-enyl)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate
CID 90830067
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 90733784
tert-butyl (2S,5S)-2-[4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 59468939
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide
CID 158797664
5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methyl-N-propylpyrrolidine-2-carboxamide;propan-2-yl formate
CID 143436922
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423

Frequently Asked Questions

What is the IUPAC name of disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol?
The IUPAC name of disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol (CID 159187501) is disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol.
What is the SMILES notation for disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol?
The canonical SMILES for disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol is CC(C)(C)OC(=O)N1[C@@H](c2ccc(OCc3ccccc3F)cc2)CC[C@H]1C(N)=O.CO.CO.COC(=O)[C@@H]1CC[C@H](c2ccc(O)cc2)N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OC(C)(C)C.Fc1ccccc1CBr.NC=O.[2H]CF.[2H]CF.[CH3-].[CH3-].[Na+].[Na+].
What is the InChIKey of disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol?
The InChIKey is JPPLJCSFJQEOPS-SGZLQDJXSA-N. The full InChI is InChI=1S/C24H28FNO5.C23H27FN2O4.C17H23NO5.C7H6BrF.2CH3F.CH3NO.2CH4O.2CH3.2Na/c1-24(2,3)31-23(28)26-20(13-14-21(26)22(27)29-4)16-9-11-18(12-10-16)30-15-17-7-5-6-8-19(17)25;1-23(2,3)30-22(28)26-19(12-13-20(26)21(25)27)15-8-10-17(11-9-15)29-14-16-6-4-5-7-18(16)24;1-17(2,3)23-16(21)18-13(9-10-14(18)15(20)22-4)11-5-7-12(19)8-6-11;8-5-6-3-1-2-4-7(6)9;2*1-2;2-1-3;2*1-2;;;;/h5-12,20-21H,13-15H2,1-4H3;4-11,19-20H,12-14H2,1-3H3,(H2,25,27);5-8,13-14,19H,9-10H2,1-4H3;1-4H,5H2;2*1H3;1H,(H2,2,3);2*2H,1H3;2*1H3;;/q;;;;;;;;;2*-1;2*+1/t20-,21+;19-,20+;13-,14+;;;;;;;;;;/m111........../s1/i;;;;2*1D;;;;;;;.
What are the key properties of disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol?
disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol has a molecular weight of 1609.62 g/mol, XLogP of 9.47, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(bromomethyl)-2-fluorobenzene;tert-butyl (2S,5R)-2-carbamoyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-hydroxyphenyl)pyrrolidine-1,2-dicarboxylate;carbanide;deuterio(fluoro)methane;formamide;methanol is sourced from PubChem (CID 159187501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).