1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate

C20H23N2O5+ — CID 57028223

IUPAC1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2cccnc2)C[C@H]1C
InChIInChI=1S/C20H23N2O5/c1-15-11-18(27-17-9-6-10-21-12-17)13-22(15,19(23)25-2)20(24)26-14-16-7-4-3-5-8-16/h3-10,12,15,18H,11,13-14H2,1-2H3/q+1/t15-,18-,22+/m1/s1
InChIKeyNJXPCXOBIZGLTH-LDJQZATESA-N
MW371.41 g/mol
LogP3.54
Rot. Bonds4

About 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate

1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate (PubChem CID 57028223) has the molecular formula C20H23N2O5+ and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate
PubChem CID57028223
Molecular FormulaC20H23N2O5+
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2cccnc2)C[C@H]1C
InChIInChI=1S/C20H23N2O5/c1-15-11-18(27-17-9-6-10-21-12-17)13-22(15,19(23)25-2)20(24)26-14-16-7-4-3-5-8-16/h3-10,12,15,18H,11,13-14H2,1-2H3/q+1/t15-,18-,22+/m1/s1
InChIKeyNJXPCXOBIZGLTH-LDJQZATESA-N
XLogP3.54
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.54
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-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrrolidin-1-ium-1,1-dicarboxylate
CID 57063257
methyl 4-pyridin-3-yloxycyclohexane-1-carboxylate
CID 67421433
methyl (2R,4S)-2-methyl-4-pyridin-3-yloxypyrrolidine-1-carboxylate
CID 57169816
(1S,2R,4R)-2-methyl-4-naphthalen-2-ylsulfanyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 57038692
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
N-benzyl-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566130
(2S,4S)-N-methyl-1-(3-phenylpropanoyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198752
3-(3-benzylsulfanylcyclobutyl)oxypyridine
CID 175605070
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
2-(3-methylphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185876
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100

Frequently Asked Questions

What is the IUPAC name of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate (CID 57028223) is 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate is COC(=O)[N@+]1(C(=O)OCc2ccccc2)C[C@H](Oc2cccnc2)C[C@H]1C.
What is the InChIKey of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate?
The InChIKey is NJXPCXOBIZGLTH-LDJQZATESA-N. The full InChI is InChI=1S/C20H23N2O5/c1-15-11-18(27-17-9-6-10-21-12-17)13-22(15,19(23)25-2)20(24)26-14-16-7-4-3-5-8-16/h3-10,12,15,18H,11,13-14H2,1-2H3/q+1/t15-,18-,22+/m1/s1.
What are the key properties of 1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate?
1-O'-benzyl 1-O-methyl (1S,2R,4R)-2-methyl-4-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.54, 4 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-pyridin-3-yloxypyrrolidin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57028223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).