[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol

C14H26F3NO3 — CID 178134243

IUPAC[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol
SMILESCOC(O)[C@@]1(COCC(F)(F)F)CNC[C@H](C(C)(C)C)C1
InChIInChI=1S/C14H26F3NO3/c1-12(2,3)10-5-13(7-18-6-10,11(19)20-4)8-21-9-14(15,16)17/h10-11,18-19H,5-9H2,1-4H3/t10-,11?,13-/m1/s1
InChIKeyIKTUIRYPMGDWAJ-IAUSTGCCSA-N
MW313.36 g/mol
LogP2.17
Rot. Bonds5

About [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol

[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol (PubChem CID 178134243) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol.

Molecular Properties

Compound Name[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol
PubChem CID178134243
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Name[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol
SMILESCOC(O)[C@@]1(COCC(F)(F)F)CNC[C@H](C(C)(C)C)C1
InChIInChI=1S/C14H26F3NO3/c1-12(2,3)10-5-13(7-18-6-10,11(19)20-4)8-21-9-14(15,16)17/h10-11,18-19H,5-9H2,1-4H3/t10-,11?,13-/m1/s1
InChIKeyIKTUIRYPMGDWAJ-IAUSTGCCSA-N
XLogP2.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 111112881
(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride
CID 178134382
(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride
CID 177236663
4-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride
CID 156540150
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropyl]ethanol
CID 106798292
methyl (3S,5S)-5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxylate
CID 178134234
1-(1-ethylcyclopentyl)-4,4,4-trifluorobutan-1-ol
CID 115808726
5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexan-2-ol
CID 103216774
N-[[1-(2,2,2-trifluoroethoxymethyl)cyclobutyl]methyl]propan-2-amine
CID 106706062
3,3,3-trifluoro-2-methyl-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
CID 103206127
[2-(2,2,2-trifluoroethoxymethyl)pyrrolidin-2-yl]methanol
CID 106706508
5-tert-butyl-1,3-diazinane
CID 153432359

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol?
The IUPAC name of [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol (CID 178134243) is [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol.
What is the SMILES notation for [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol?
The canonical SMILES for [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol is COC(O)[C@@]1(COCC(F)(F)F)CNC[C@H](C(C)(C)C)C1.
What is the InChIKey of [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol?
The InChIKey is IKTUIRYPMGDWAJ-IAUSTGCCSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-12(2,3)10-5-13(7-18-6-10,11(19)20-4)8-21-9-14(15,16)17/h10-11,18-19H,5-9H2,1-4H3/t10-,11?,13-/m1/s1.
What are the key properties of [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol?
[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol has a molecular weight of 313.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol is sourced from PubChem (CID 178134243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).