1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate

C18H32N2O4 — CID 118522490

IUPAC1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCN1CCC(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-11-7-15(8-12-20)16(21)23-13-14-5-9-19(4)10-6-14/h14-15H,5-13H2,1-4H3
InChIKeyTYNFSUVRSKQWSJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.52
Rot. Bonds3

About 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 118522490) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID118522490
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCN1CCC(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-11-7-15(8-12-20)16(21)23-13-14-5-9-19(4)10-6-14/h14-15H,5-13H2,1-4H3
InChIKeyTYNFSUVRSKQWSJ-UHFFFAOYSA-N
XLogP2.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate (CID 118522490) is 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate is CN1CCC(COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is TYNFSUVRSKQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-18(2,3)24-17(22)20-11-7-15(8-12-20)16(21)23-13-14-5-9-19(4)10-6-14/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(1-methylpiperidin-4-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 118522490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).