1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate

C24H30N2O6 — CID 162782497

IUPAC1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@@H]1C[C@H](NCc2ccc(OC)cc2)[C@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-29-16-19-13-21(25-14-17-9-11-20(30-2)12-10-17)22(23(27)31-3)26(19)24(28)32-15-18-7-5-4-6-8-18/h4-12,19,21-22,25H,13-16H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyRGFDPYNJGBTWRX-ILWGZMRPSA-N
MW442.51 g/mol
LogP2.75
Rot. Bonds9

About 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate (PubChem CID 162782497) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
PubChem CID162782497
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
SMILESCOC[C@@H]1C[C@H](NCc2ccc(OC)cc2)[C@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O6/c1-29-16-19-13-21(25-14-17-9-11-20(30-2)12-10-17)22(23(27)31-3)26(19)24(28)32-15-18-7-5-4-6-8-18/h4-12,19,21-22,25H,13-16H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyRGFDPYNJGBTWRX-ILWGZMRPSA-N
XLogP2.75
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-[(4-methoxyphenyl)methyl] 2-O-methyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 69195632
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
2-O-benzyl 3-O-methyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056806
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate (CID 162782497) is 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate is COC[C@@H]1C[C@H](NCc2ccc(OC)cc2)[C@H](C(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is RGFDPYNJGBTWRX-ILWGZMRPSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-29-16-19-13-21(25-14-17-9-11-20(30-2)12-10-17)22(23(27)31-3)26(19)24(28)32-15-18-7-5-4-6-8-18/h4-12,19,21-22,25H,13-16H2,1-3H3/t19-,21-,22+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162782497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).