1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

C37H54N2O10 — CID 161346812

IUPAC1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1.COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO6.C11H21NO4/c1-26(2,14-15-31-18-20-10-6-4-7-11-20)33-22-16-23(24(28)30-3)27(17-22)25(29)32-19-21-12-8-5-9-13-21;1-11(2,4-5-13)16-8-6-9(12-7-8)10(14)15-3/h4-13,22-23H,14-19H2,1-3H3;8-9,12-13H,4-7H2,1-3H3/t22-,23+;8-,9+/m11/s1
InChIKeyVNKHIIOHBQJHMP-WFXPHBEPSA-N
MW686.84 g/mol
LogP4.41
Rot. Bonds15

About 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate

1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 161346812) has the molecular formula C37H54N2O10 and a molecular weight of 686.84 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
PubChem CID161346812
Molecular FormulaC37H54N2O10
Molecular Weight686.84 g/mol
Exact Mass686.38
IUPAC Name1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1.COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO6.C11H21NO4/c1-26(2,14-15-31-18-20-10-6-4-7-11-20)33-22-16-23(24(28)30-3)27(17-22)25(29)32-19-21-12-8-5-9-13-21;1-11(2,4-5-13)16-8-6-9(12-7-8)10(14)15-3/h4-13,22-23H,14-19H2,1-3H3;8-9,12-13H,4-7H2,1-3H3/t22-,23+;8-,9+/m11/s1
InChIKeyVNKHIIOHBQJHMP-WFXPHBEPSA-N
XLogP4.41
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747
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
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate (CID 161346812) is 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCO)CN1.COC(=O)[C@@H]1C[C@@H](OC(C)(C)CCOCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is VNKHIIOHBQJHMP-WFXPHBEPSA-N. The full InChI is InChI=1S/C26H33NO6.C11H21NO4/c1-26(2,14-15-31-18-20-10-6-4-7-11-20)33-22-16-23(24(28)30-3)27(17-22)25(29)32-19-21-12-8-5-9-13-21;1-11(2,4-5-13)16-8-6-9(12-7-8)10(14)15-3/h4-13,22-23H,14-19H2,1-3H3;8-9,12-13H,4-7H2,1-3H3/t22-,23+;8-,9+/m11/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate?
1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 686.84 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,4R)-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxypyrrolidine-1,2-dicarboxylate;methyl (2S,4R)-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 161346812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).