tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid

C20H35F3N2O6 — CID 66802929

IUPACtert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CO)CC1.O=C(O)N1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C11H21NO3.C9H14F3NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-9(11,12)6-16-5-7-1-3-13(4-2-7)8(14)15/h9,13H,4-8H2,1-3H3;7H,1-6H2,(H,14,15)
InChIKeyJAONDFWXLLMUOH-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid

tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid (PubChem CID 66802929) has the molecular formula C20H35F3N2O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
PubChem CID66802929
Molecular FormulaC20H35F3N2O6
Molecular Weight456.50 g/mol
Exact Mass456.24
IUPAC Nametert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CO)CC1.O=C(O)N1CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C11H21NO3.C9H14F3NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-9(11,12)6-16-5-7-1-3-13(4-2-7)8(14)15/h9,13H,4-8H2,1-3H3;7H,1-6H2,(H,14,15)
InChIKeyJAONDFWXLLMUOH-UHFFFAOYSA-N
XLogP3.58
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid (CID 66802929) is tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CO)CC1.O=C(O)N1CCC(COCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid?
The InChIKey is JAONDFWXLLMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C9H14F3NO3/c1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;10-9(11,12)6-16-5-7-1-3-13(4-2-7)8(14)15/h9,13H,4-8H2,1-3H3;7H,1-6H2,(H,14,15).
What are the key properties of tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid?
tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66802929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).