1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid

C12H21F3N2O2 — CID 83992158

IUPAC1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid
SMILESCC(C)CN1CC(NCC(F)(F)F)CC(C(=O)O)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)4-17-5-9(11(18)19)3-10(6-17)16-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3,(H,18,19)
InChIKeyRSBMBVAPYPGGCT-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.57
Rot. Bonds5

About 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid

1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid (PubChem CID 83992158) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid
PubChem CID83992158
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid
SMILESCC(C)CN1CC(NCC(F)(F)F)CC(C(=O)O)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)4-17-5-9(11(18)19)3-10(6-17)16-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3,(H,18,19)
InChIKeyRSBMBVAPYPGGCT-UHFFFAOYSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid (CID 83992158) is 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid is CC(C)CN1CC(NCC(F)(F)F)CC(C(=O)O)C1.
What is the InChIKey of 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid?
The InChIKey is RSBMBVAPYPGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-8(2)4-17-5-9(11(18)19)3-10(6-17)16-7-12(13,14)15/h8-10,16H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid?
1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 83992158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).