1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate

C18H32N2O4 — CID 124634113

IUPAC1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC2CCNCC2)C1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-10-7-14(16(21)23-4)12-15(20)11-13-5-8-19-9-6-13/h13-15,19H,5-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyHCFGBUVBEIKJGT-HUUCEWRRSA-N
MW340.46 g/mol
LogP2.56
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate (PubChem CID 124634113) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
PubChem CID124634113
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC2CCNCC2)C1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-10-7-14(16(21)23-4)12-15(20)11-13-5-8-19-9-6-13/h13-15,19H,5-12H2,1-4H3/t14-,15-/m1/s1
InChIKeyHCFGBUVBEIKJGT-HUUCEWRRSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-methyl 2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 53404805
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid
CID 124634106
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197
tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate
CID 104921875
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate (CID 124634113) is 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate is COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC2CCNCC2)C1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate?
The InChIKey is HCFGBUVBEIKJGT-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-10-7-14(16(21)23-4)12-15(20)11-13-5-8-19-9-6-13/h13-15,19H,5-12H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 124634113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).