[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate

C18H29FN2O5 — CID 135393233

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C=O)CC2)CC1
InChIInChI=1S/C18H29FN2O5/c1-17(2,3)26-16(24)20-8-4-14(5-9-20)12-25-15(23)21-10-6-18(19,13-22)7-11-21/h13-14H,4-12H2,1-3H3
InChIKeyYECOZEAHUUCJSZ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.77
Rot. Bonds3

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate (PubChem CID 135393233) has the molecular formula C18H29FN2O5 and a molecular weight of 372.44 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate
PubChem CID135393233
Molecular FormulaC18H29FN2O5
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C=O)CC2)CC1
InChIInChI=1S/C18H29FN2O5/c1-17(2,3)26-16(24)20-8-4-14(5-9-20)12-25-15(23)21-10-6-18(19,13-22)7-11-21/h13-14H,4-12H2,1-3H3
InChIKeyYECOZEAHUUCJSZ-UHFFFAOYSA-N
XLogP2.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate (CID 135393233) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC(=O)N2CCC(F)(C=O)CC2)CC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate?
The InChIKey is YECOZEAHUUCJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O5/c1-17(2,3)26-16(24)20-8-4-14(5-9-20)12-25-15(23)21-10-6-18(19,13-22)7-11-21/h13-14H,4-12H2,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate?
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 4-fluoro-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 135393233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).