2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate

C21H30NO4+ — CID 91072170

IUPAC2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)C(C(=O)OCc2ccccc2)CC2CCCC21
InChIInChI=1S/C21H30NO4/c1-21(2,3)26-20(24)22(4)17-12-8-11-16(17)13-18(22)19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-18H,8,11-14H2,1-4H3/q+1
InChIKeyZCXGQXXMEXSVSU-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.05
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate (PubChem CID 91072170) has the molecular formula C21H30NO4+ and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate
PubChem CID91072170
Molecular FormulaC21H30NO4+
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C)C(C(=O)OCc2ccccc2)CC2CCCC21
InChIInChI=1S/C21H30NO4/c1-21(2,3)26-20(24)22(4)17-12-8-11-16(17)13-18(22)19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-18H,8,11-14H2,1-4H3/q+1
InChIKeyZCXGQXXMEXSVSU-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate (CID 91072170) is 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate is CC(C)(C)OC(=O)[N+]1(C)C(C(=O)OCc2ccccc2)CC2CCCC21.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate?
The InChIKey is ZCXGQXXMEXSVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO4/c1-21(2,3)26-20(24)22(4)17-12-8-11-16(17)13-18(22)19(23)25-14-15-9-6-5-7-10-15/h5-7,9-10,16-18H,8,11-14H2,1-4H3/q+1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate has a molecular weight of 360.47 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl 1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1,2-dicarboxylate is sourced from PubChem (CID 91072170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).