1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate

C25H32NO6+ — CID 57063257

IUPAC1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2ccc(OC(C)(C)C)cc2)C[C@H]1C
InChIInChI=1S/C25H32NO6/c1-18-15-22(31-20-11-13-21(14-12-20)32-25(2,3)4)16-26(18,23(27)29-5)24(28)30-17-19-9-7-6-8-10-19/h6-14,18,22H,15-17H2,1-5H3/q+1/t18-,22-,26+/m1/s1
InChIKeyWNSJEKYYQAGUOJ-WTSFKKHRSA-N
MW442.53 g/mol
LogP5.32
Rot. Bonds5

About 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate

1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate (PubChem CID 57063257) has the molecular formula C25H32NO6+ and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
PubChem CID57063257
Molecular FormulaC25H32NO6+
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2ccc(OC(C)(C)C)cc2)C[C@H]1C
InChIInChI=1S/C25H32NO6/c1-18-15-22(31-20-11-13-21(14-12-20)32-25(2,3)4)16-26(18,23(27)29-5)24(28)30-17-19-9-7-6-8-10-19/h6-14,18,22H,15-17H2,1-5H3/q+1/t18-,22-,26+/m1/s1
InChIKeyWNSJEKYYQAGUOJ-WTSFKKHRSA-N
XLogP5.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57028223
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57038692
methyl (2R,4S)-2-methyl-4-[4-(phenylmethoxycarbonylaminomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 57135918
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
benzyl 3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949149
1-O-benzyl 2-O-methyl (2S,4R)-4-tert-butyl-2,3-dimethyl-1-silyloxypyrrolidin-1-ium-1,2-dicarboxylate
CID 173404436
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
(2R)-4-hydroxy-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57132632
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid
CID 18658236

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate (CID 57063257) is 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate is COC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2ccc(OC(C)(C)C)cc2)C[C@H]1C.
What is the InChIKey of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate?
The InChIKey is WNSJEKYYQAGUOJ-WTSFKKHRSA-N. The full InChI is InChI=1S/C25H32NO6/c1-18-15-22(31-20-11-13-21(14-12-20)32-25(2,3)4)16-26(18,23(27)29-5)24(28)30-17-19-9-7-6-8-10-19/h6-14,18,22H,15-17H2,1-5H3/q+1/t18-,22-,26+/m1/s1.
What are the key properties of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate?
1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate has a molecular weight of 442.53 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57063257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).