4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate

C19H31FN2O6 — CID 125461684

IUPAC4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H31FN2O6/c1-18(2,3)28-17(25)21-9-5-14(6-10-21)13-27-16(24)22-11-7-19(20,8-12-22)15(23)26-4/h14H,5-13H2,1-4H3
InChIKeyQWHLQWZETGNVET-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.75
Rot. Bonds3

About 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate

4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate (PubChem CID 125461684) has the molecular formula C19H31FN2O6 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate
PubChem CID125461684
Molecular FormulaC19H31FN2O6
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H31FN2O6/c1-18(2,3)28-17(25)21-9-5-14(6-10-21)13-27-16(24)22-11-7-19(20,8-12-22)15(23)26-4/h14H,5-13H2,1-4H3
InChIKeyQWHLQWZETGNVET-UHFFFAOYSA-N
XLogP2.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate (CID 125461684) is 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate is COC(=O)C1(F)CCN(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate?
The InChIKey is QWHLQWZETGNVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN2O6/c1-18(2,3)28-17(25)21-9-5-14(6-10-21)13-27-16(24)22-11-7-19(20,8-12-22)15(23)26-4/h14H,5-13H2,1-4H3.
What are the key properties of 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate?
4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate has a molecular weight of 402.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl] 4-fluoropiperidine-1,4-dicarboxylate is sourced from PubChem (CID 125461684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).