tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate

C21H31F2NO3 — CID 154612846

IUPACtert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CCCOCc2ccccc2)CC1
InChIInChI=1S/C21H31F2NO3/c1-20(2,3)27-19(25)24-13-10-18(11-14-24)21(22,23)12-7-15-26-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3
InChIKeyVGEHZSHDNGETRG-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate

tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate (PubChem CID 154612846) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
PubChem CID154612846
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC Nametert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CCCOCc2ccccc2)CC1
InChIInChI=1S/C21H31F2NO3/c1-20(2,3)27-19(25)24-13-10-18(11-14-24)21(22,23)12-7-15-26-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3
InChIKeyVGEHZSHDNGETRG-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154017640
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
CID 137385223
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate (CID 154612846) is tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)CCCOCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
The InChIKey is VGEHZSHDNGETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-20(2,3)27-19(25)24-13-10-18(11-14-24)21(22,23)12-7-15-26-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3.
What are the key properties of tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate?
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate has a molecular weight of 383.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate is sourced from PubChem (CID 154612846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).