trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate

C28H35NO6 — CID 156533867

IUPACtrimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate
SMILESCOC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H35NO6/c1-33-24(30)19-23(25(27(31)34-2)28(32)35-3)18-20-14-16-29(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,25-26H,14-19H2,1-3H3
InChIKeyHRHUMGQLLWTBKT-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.02
Rot. Bonds10

About trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate

trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate (PubChem CID 156533867) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate
PubChem CID156533867
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Nametrimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate
SMILESCOC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C28H35NO6/c1-33-24(30)19-23(25(27(31)34-2)28(32)35-3)18-20-14-16-29(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,25-26H,14-19H2,1-3H3
InChIKeyHRHUMGQLLWTBKT-UHFFFAOYSA-N
XLogP4.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(carbon dioxide);dimethyl 3-[(1-benzhydrylpiperidin-4-yl)methyl]-2-methylpentanedioate;dimethyl 2-methyl-3-(piperidin-4-ylmethyl)pentanedioate;methane
CID 159819950
trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
CID 101233884
methyl 4-[1-(2-amino-2-oxo-1-phenylethyl)piperidin-4-yl]butanoate
CID 175254231
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
1-benzhydrylpiperidin-4-amine;cyclobutane
CID 18425735
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
3-amino-N-[(1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119953459
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
CID 22970140
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate (CID 156533867) is trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate is COC(=O)CC(CC1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate?
The InChIKey is HRHUMGQLLWTBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6/c1-33-24(30)19-23(25(27(31)34-2)28(32)35-3)18-20-14-16-29(17-15-20)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,25-26H,14-19H2,1-3H3.
What are the key properties of trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate?
trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate has a molecular weight of 481.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-[(1-benzhydrylpiperidin-4-yl)methyl]propane-1,1,3-tricarboxylate is sourced from PubChem (CID 156533867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).