1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate

C22H36N2O7 — CID 2784744

IUPAC1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H36N2O7/c1-21(2,3)30-19(27)23-11-7-15(8-12-23)17(25)29-18(26)16-9-13-24(14-10-16)20(28)31-22(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyGBBTUZRZFMNKSJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.35
Rot. Bonds2

About 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate (PubChem CID 2784744) has the molecular formula C22H36N2O7 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate
PubChem CID2784744
Molecular FormulaC22H36N2O7
Molecular Weight440.54 g/mol
Exact Mass440.25
IUPAC Name1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H36N2O7/c1-21(2,3)30-19(27)23-11-7-15(8-12-23)17(25)29-18(26)16-9-13-24(14-10-16)20(28)31-22(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyGBBTUZRZFMNKSJ-UHFFFAOYSA-N
XLogP3.35
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.35
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'}

Analyze 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Tert-butyl 1-(1-isopropylpiperazine-4-carbonyl)piperidine-4-carboxylate
CID 44418482
Tert-butyl 4-[(4-methylpiperazin-1-yl)carbonyl]piperidine-1-carboxylate
CID 3961434
Tert-butyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 5017254
1'-(tert-Butoxycarbonyl)-[1,4'-bipiperidine]-4-carboxylic acid
CID 51063818
(1-(tert-Butoxycarbonyl)piperidin-4-yl)methyl 4-fluoro-4-formylpiperidine-1-carboxylate
CID 135393233
Ditert-butyl 4-fluoropiperidine-1,4-dicarboxylate
CID 171743059
Tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-O-tert-butyl 4-O-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl] piperidine-1,4-dicarboxylate
CID 134945046
1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium
CID 164672875
1-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 125461684

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate (CID 2784744) is 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate?
The InChIKey is GBBTUZRZFMNKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O7/c1-21(2,3)30-19(27)23-11-7-15(8-12-23)17(25)29-18(26)16-9-13-24(14-10-16)20(28)31-22(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 2784744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).