lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate

C65H106BLiN4O19 — CID 167570376

IUPAClithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate
SMILESC1CCOC1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1.CCCCO[C@@H]1C[C@@H](C(=O)OC)N(c2ccccc2)C1.CCCCO[C@H]1CN[C@H](C(=O)OC)C1.O.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C16H23NO3.C15H21NO3.C14H25NO5.C10H19NO3.C6H7BO2.C4H8O.Li.2H2O/c1-3-4-10-20-14-11-15(16(18)19-2)17(12-14)13-8-6-5-7-9-13;1-2-3-9-19-13-10-14(15(17)18)16(11-13)12-7-5-4-6-8-12;1-5-6-7-19-10-8-11(12(16)17)15(9-10)13(18)20-14(2,3)4;1-3-4-5-14-8-6-9(11-7-8)10(12)13-2;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h5-9,14-15H,3-4,10-12H2,1-2H3;4-8,13-14H,2-3,9-11H2,1H3,(H,17,18);10-11H,5-9H2,1-4H3,(H,16,17);8-9,11H,3-7H2,1-2H3;1-5,8-9H;1-4H2;;2*1H2/q;;;;;;+1;;/p-1/t14-,15+;13-,14+;10-,11+;8-,9+;;;;;/m1111...../s1
InChIKeyQKDFDHPDCCSIBJ-AFOORPPOSA-M
MW1265.32 g/mol
LogP4.30
Rot. Bonds23

About lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate

lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate (PubChem CID 167570376) has the molecular formula C65H106BLiN4O19 and a molecular weight of 1265.32 g/mol. Its IUPAC name is lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate
PubChem CID167570376
Molecular FormulaC65H106BLiN4O19
Molecular Weight1265.32 g/mol
Exact Mass1264.77
IUPAC Namelithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate
SMILESC1CCOC1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1.CCCCO[C@@H]1C[C@@H](C(=O)OC)N(c2ccccc2)C1.CCCCO[C@H]1CN[C@H](C(=O)OC)C1.O.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C16H23NO3.C15H21NO3.C14H25NO5.C10H19NO3.C6H7BO2.C4H8O.Li.2H2O/c1-3-4-10-20-14-11-15(16(18)19-2)17(12-14)13-8-6-5-7-9-13;1-2-3-9-19-13-10-14(15(17)18)16(11-13)12-7-5-4-6-8-12;1-5-6-7-19-10-8-11(12(16)17)15(9-10)13(18)20-14(2,3)4;1-3-4-5-14-8-6-9(11-7-8)10(12)13-2;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h5-9,14-15H,3-4,10-12H2,1-2H3;4-8,13-14H,2-3,9-11H2,1H3,(H,17,18);10-11H,5-9H2,1-4H3,(H,16,17);8-9,11H,3-7H2,1-2H3;1-5,8-9H;1-4H2;;2*1H2/q;;;;;;+1;;/p-1/t14-,15+;13-,14+;10-,11+;8-,9+;;;;;/m1111...../s1
InChIKeyQKDFDHPDCCSIBJ-AFOORPPOSA-M
XLogP4.30
TPSA323.36 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.32
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
boranuide;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-1,2-dicarboxylate;carbanide;(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;deuteride;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidine-2-carboxylate;methyl (2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxylate
CID 160696071
acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid
CID 157099569
(2S,4R)-4-[3-(1,1-difluorobut-3-enyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-[3-[1,1-difluoro-2-(oxiran-2-yl)ethyl]quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-[3-[(E)-1,1-difluoro-4-hydroxybut-2-enyl]quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 162101891
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437

Frequently Asked Questions

What is the IUPAC name of lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate?
The IUPAC name of lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate (CID 167570376) is lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate?
The canonical SMILES for lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate is C1CCOC1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.CCCCO[C@@H]1C[C@@H](C(=O)O)N(c2ccccc2)C1.CCCCO[C@@H]1C[C@@H](C(=O)OC)N(c2ccccc2)C1.CCCCO[C@H]1CN[C@H](C(=O)OC)C1.O.OB(O)c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate?
The InChIKey is QKDFDHPDCCSIBJ-AFOORPPOSA-M. The full InChI is InChI=1S/C16H23NO3.C15H21NO3.C14H25NO5.C10H19NO3.C6H7BO2.C4H8O.Li.2H2O/c1-3-4-10-20-14-11-15(16(18)19-2)17(12-14)13-8-6-5-7-9-13;1-2-3-9-19-13-10-14(15(17)18)16(11-13)12-7-5-4-6-8-12;1-5-6-7-19-10-8-11(12(16)17)15(9-10)13(18)20-14(2,3)4;1-3-4-5-14-8-6-9(11-7-8)10(12)13-2;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h5-9,14-15H,3-4,10-12H2,1-2H3;4-8,13-14H,2-3,9-11H2,1H3,(H,17,18);10-11H,5-9H2,1-4H3,(H,16,17);8-9,11H,3-7H2,1-2H3;1-5,8-9H;1-4H2;;2*1H2/q;;;;;;+1;;/p-1/t14-,15+;13-,14+;10-,11+;8-,9+;;;;;/m1111...../s1.
What are the key properties of lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate?
lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate has a molecular weight of 1265.32 g/mol, XLogP of 4.30, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S,4R)-4-butoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylic acid;methyl (2S,4R)-4-butoxy-1-phenylpyrrolidine-2-carboxylate;methyl (2S,4R)-4-butoxypyrrolidine-2-carboxylate;oxolane;phenylboronic acid;hydroxide;hydrate is sourced from PubChem (CID 167570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).