tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate

C31H54F6N2O5 — CID 159603553

IUPACtert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CCCC(F)(F)F)CC1.CCC1(CCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F3NO2.C15H26F3NO3/c1-5-15(7-6-8-16(17,18)19)9-11-20(12-10-15)13(21)22-14(2,3)4;1-13(2,3)22-12(21)19-9-7-14(11-20,8-10-19)5-4-6-15(16,17)18/h5-12H2,1-4H3;20H,4-11H2,1-3H3
InChIKeyMLUHNDHMPKZNLP-UHFFFAOYSA-N
MW648.77 g/mol
LogP8.87
Rot. Bonds8

About tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate

tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate (PubChem CID 159603553) has the molecular formula C31H54F6N2O5 and a molecular weight of 648.77 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate
PubChem CID159603553
Molecular FormulaC31H54F6N2O5
Molecular Weight648.77 g/mol
Exact Mass648.39
IUPAC Nametert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(CCCC(F)(F)F)CC1.CCC1(CCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F3NO2.C15H26F3NO3/c1-5-15(7-6-8-16(17,18)19)9-11-20(12-10-15)13(21)22-14(2,3)4;1-13(2,3)22-12(21)19-9-7-14(11-20,8-10-19)5-4-6-15(16,17)18/h5-12H2,1-4H3;20H,4-11H2,1-3H3
InChIKeyMLUHNDHMPKZNLP-UHFFFAOYSA-N
XLogP8.87
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
CID 66802929
[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] (3S,4R)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 89501826
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylate
CID 157712219
Tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;[1-(4,4,4-trifluorobutyl)cyclohexyl]methanol
CID 159400945
Tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate
CID 157675843
Tert-butyl 4-{hydroxy[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl}piperidine-1-carboxylate
CID 165925257
[cis-1-Boc-5-(trifluoromethyl)-2-piperidyl]methanol
CID 177808604
2,2-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]ethyl alcohol
CID 69492381
tert-butyl (3S)-3-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(2-methoxyethyl)piperidine-1-carboxylate
CID 158318142
[(2S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butan-2-yl] 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
CID 170313082
Tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;4-(3-hydroxybutyl)piperidine-1-carboxylic acid
CID 170313084
tert-butyl 4-(3-hydroxybutyl)piperidine-1-carboxylate;tert-butyl 4-[(3S)-3-hydroxybutyl]piperidine-1-carboxylate
CID 175965074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate (CID 159603553) is tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(CCCC(F)(F)F)CC1.CCC1(CCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate?
The InChIKey is MLUHNDHMPKZNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO2.C15H26F3NO3/c1-5-15(7-6-8-16(17,18)19)9-11-20(12-10-15)13(21)22-14(2,3)4;1-13(2,3)22-12(21)19-9-7-14(11-20,8-10-19)5-4-6-15(16,17)18/h5-12H2,1-4H3;20H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate;tert-butyl 4-(hydroxymethyl)-4-(4,4,4-trifluorobutyl)piperidine-1-carboxylate is sourced from PubChem (CID 159603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).