tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate

C20H30FNO3 — CID 118221140

IUPACtert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1
InChIInChI=1S/C20H30FNO3/c1-5-6-13-24-16-9-7-15(8-10-16)17-11-12-22(14-18(17)21)19(23)25-20(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyPPNOCESQIHUHJI-QZTJIDSGSA-N
MW351.46 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate (PubChem CID 118221140) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
PubChem CID118221140
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Nametert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
SMILESCCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1
InChIInChI=1S/C20H30FNO3/c1-5-6-13-24-16-9-7-15(8-10-16)17-11-12-22(14-18(17)21)19(23)25-20(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3/t17-,18-/m1/s1
InChIKeyPPNOCESQIHUHJI-QZTJIDSGSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.93
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

tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-hydroxy-4-[4-(oxiran-2-ylmethoxy)phenyl]piperidine-1-carboxylate
CID 139787582
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate (CID 118221140) is tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate is CCCCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)cc1.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is PPNOCESQIHUHJI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-5-6-13-24-16-9-7-15(8-10-16)17-11-12-22(14-18(17)21)19(23)25-20(2,3)4/h7-10,17-18H,5-6,11-14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 351.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118221140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).