tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C22H28FN3O3 — CID 66673220

IUPACtert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(F)n1
InChIInChI=1S/C22H28FN3O3/c1-15-5-7-18(20(23)25-15)19-8-6-17(13-24-19)28-14-16-9-11-26(12-10-16)21(27)29-22(2,3)4/h5-8,13,16H,9-12,14H2,1-4H3
InChIKeyMRYZBEILGJUDRP-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66673220) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID66673220
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(F)n1
InChIInChI=1S/C22H28FN3O3/c1-15-5-7-18(20(23)25-15)19-8-6-17(13-24-19)28-14-16-9-11-26(12-10-16)21(27)29-22(2,3)4/h5-8,13,16H,9-12,14H2,1-4H3
InChIKeyMRYZBEILGJUDRP-UHFFFAOYSA-N
XLogP4.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
CID 69318255
(2S)-2-[(5R)-4,5-dihydro-1,2-oxazol-5-yl]-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 67644920
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfinylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59177814
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 66673220) is tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is Cc1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cn2)c(F)n1.
What is the InChIKey of tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MRYZBEILGJUDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-15-5-7-18(20(23)25-15)19-8-6-17(13-24-19)28-14-16-9-11-26(12-10-16)21(27)29-22(2,3)4/h5-8,13,16H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-fluoro-6-methyl-3-pyridinyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66673220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).