tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

C22H33FN2O3 — CID 66554933

IUPACtert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccncc3F)CC2)CC1
InChIInChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)25-12-9-16(10-13-25)15-27-18-6-4-17(5-7-18)19-8-11-24-14-20(19)23/h8,11,14,16-18H,4-7,9-10,12-13,15H2,1-3H3
InChIKeyCQCCAPSYZQABGD-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66554933) has the molecular formula C22H33FN2O3 and a molecular weight of 392.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
PubChem CID66554933
Molecular FormulaC22H33FN2O3
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Nametert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccncc3F)CC2)CC1
InChIInChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)25-12-9-16(10-13-25)15-27-18-6-4-17(5-7-18)19-8-11-24-14-20(19)23/h8,11,14,16-18H,4-7,9-10,12-13,15H2,1-3H3
InChIKeyCQCCAPSYZQABGD-UHFFFAOYSA-N
XLogP4.91
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate (CID 66554933) is tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2CCC(c3ccncc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is CQCCAPSYZQABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3/c1-22(2,3)28-21(26)25-12-9-16(10-13-25)15-27-18-6-4-17(5-7-18)19-8-11-24-14-20(19)23/h8,11,14,16-18H,4-7,9-10,12-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66554933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).