tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate

C20H27FN2O4 — CID 87665341

IUPACtert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
SMILESCCOOC(C#N)C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27FN2O4/c1-5-25-27-17(14-22)20(15-7-6-8-16(21)13-15)9-11-23(12-10-20)18(24)26-19(2,3)4/h6-8,13,17H,5,9-12H2,1-4H3
InChIKeyIIDXFSMAIOGCEP-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate (PubChem CID 87665341) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
PubChem CID87665341
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Nametert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate
SMILESCCOOC(C#N)C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27FN2O4/c1-5-25-27-17(14-22)20(15-7-6-8-16(21)13-15)9-11-23(12-10-20)18(24)26-19(2,3)4/h6-8,13,17H,5,9-12H2,1-4H3
InChIKeyIIDXFSMAIOGCEP-UHFFFAOYSA-N
XLogP3.95
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
CID 58728708
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 162422818
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate (CID 87665341) is tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate is CCOOC(C#N)C1(c2cccc(F)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is IIDXFSMAIOGCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-5-25-27-17(14-22)20(15-7-6-8-16(21)13-15)9-11-23(12-10-20)18(24)26-19(2,3)4/h6-8,13,17H,5,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyano(ethylperoxy)methyl]-4-(3-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87665341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).