tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate

C14H25F3N2O4 — CID 122154617

IUPACtert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O4/c1-12(2,3)23-11(22)19-6-4-13(9-20,5-7-19)18-8-10(21)14(15,16)17/h10,18,20-21H,4-9H2,1-3H3
InChIKeyRLDREZAWFPXERL-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate (PubChem CID 122154617) has the molecular formula C14H25F3N2O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
PubChem CID122154617
Molecular FormulaC14H25F3N2O4
Molecular Weight342.36 g/mol
Exact Mass342.18
IUPAC Nametert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(NCC(O)C(F)(F)F)CC1
InChIInChI=1S/C14H25F3N2O4/c1-12(2,3)23-11(22)19-6-4-13(9-20,5-7-19)18-8-10(21)14(15,16)17/h10,18,20-21H,4-9H2,1-3H3
InChIKeyRLDREZAWFPXERL-UHFFFAOYSA-N
XLogP1.26
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate (CID 122154617) is tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(NCC(O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The InChIKey is RLDREZAWFPXERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O4/c1-12(2,3)23-11(22)19-6-4-13(9-20,5-7-19)18-8-10(21)14(15,16)17/h10,18,20-21H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 122154617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).