dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

C35H42N4O8 — CID 66978695

IUPACdimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)C1CCN(C(=O)OC)C(Cn2cc3ccccc3c2)C1.COC(=O)N1CCC(C(=O)O)CC1Cn1cc2ccccc2c1
InChIInChI=1S/C18H22N2O4.C17H20N2O4/c1-23-17(21)13-7-8-20(18(22)24-2)16(9-13)12-19-10-14-5-3-4-6-15(14)11-19;1-23-17(22)19-7-6-12(16(20)21)8-15(19)11-18-9-13-4-2-3-5-14(13)10-18/h3-6,10-11,13,16H,7-9,12H2,1-2H3;2-5,9-10,12,15H,6-8,11H2,1H3,(H,20,21)
InChIKeyLKHMJJNUAPXPPM-UHFFFAOYSA-N
MW646.74 g/mol
LogP5.23
Rot. Bonds6

About dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid

dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66978695) has the molecular formula C35H42N4O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Namedimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66978695
Molecular FormulaC35H42N4O8
Molecular Weight646.74 g/mol
Exact Mass646.30
IUPAC Namedimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)C1CCN(C(=O)OC)C(Cn2cc3ccccc3c2)C1.COC(=O)N1CCC(C(=O)O)CC1Cn1cc2ccccc2c1
InChIInChI=1S/C18H22N2O4.C17H20N2O4/c1-23-17(21)13-7-8-20(18(22)24-2)16(9-13)12-19-10-14-5-3-4-6-15(14)11-19;1-23-17(22)19-7-6-12(16(20)21)8-15(19)11-18-9-13-4-2-3-5-14(13)10-18/h3-6,10-11,13,16H,7-9,12H2,1-2H3;2-5,9-10,12,15H,6-8,11H2,1H3,(H,20,21)
InChIKeyLKHMJJNUAPXPPM-UHFFFAOYSA-N
XLogP5.23
TPSA132.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

2-cyclohexyl-1-methoxycarbonylpiperidine-4-carboxylic acid;dimethyl 2-cyclohexylpiperidine-1,4-dicarboxylate
CID 159264008
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 87129199
2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66732241
dimethyl (2S,4R)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidine-1,4-dicarboxylate
CID 124563777
dimethyl (2S,4S)-2-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]piperidine-1,4-dicarboxylate
CID 124563748
1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 66732042
methyl 2-benzylazepane-1-carboxylate
CID 102314657
2-[(4,4-difluorocyclohexyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731611
dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66978695) is dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)C1CCN(C(=O)OC)C(Cn2cc3ccccc3c2)C1.COC(=O)N1CCC(C(=O)O)CC1Cn1cc2ccccc2c1.
What is the InChIKey of dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is LKHMJJNUAPXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4.C17H20N2O4/c1-23-17(21)13-7-8-20(18(22)24-2)16(9-13)12-19-10-14-5-3-4-6-15(14)11-19;1-23-17(22)19-7-6-12(16(20)21)8-15(19)11-18-9-13-4-2-3-5-14(13)10-18/h3-6,10-11,13,16H,7-9,12H2,1-2H3;2-5,9-10,12,15H,6-8,11H2,1H3,(H,20,21).
What are the key properties of dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid?
dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 646.74 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(isoindol-2-ylmethyl)piperidine-1,4-dicarboxylate;2-(isoindol-2-ylmethyl)-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66978695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).