2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

C22H29F3N2O3 — CID 88966589

IUPAC2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C22H29F3N2O3/c1-21(2,3)18-11-14(9-10-26(18)20(29)30)13-27(19(28)22(23,24)25)17-12-16(17)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3,(H,29,30)
InChIKeyHUFWJBDCXWEGNA-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.74
Rot. Bonds4

About 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 88966589) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID88966589
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C22H29F3N2O3/c1-21(2,3)18-11-14(9-10-26(18)20(29)30)13-27(19(28)22(23,24)25)17-12-16(17)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3,(H,29,30)
InChIKeyHUFWJBDCXWEGNA-UHFFFAOYSA-N
XLogP4.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (CID 88966589) is 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is HUFWJBDCXWEGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-21(2,3)18-11-14(9-10-26(18)20(29)30)13-27(19(28)22(23,24)25)17-12-16(17)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3,(H,29,30).
What are the key properties of 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 426.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 88966589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).