methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate

C12H21F3N2O2 — CID 54892519

IUPACmethyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCN(C(C)C)CC1
InChIInChI=1S/C12H21F3N2O2/c1-9(2)17-6-4-11(5-7-17,10(18)19-3)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyQHFXQJJFBKLLPW-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.55
Rot. Bonds4

About methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate

methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate (PubChem CID 54892519) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
PubChem CID54892519
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCN(C(C)C)CC1
InChIInChI=1S/C12H21F3N2O2/c1-9(2)17-6-4-11(5-7-17,10(18)19-3)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3
InChIKeyQHFXQJJFBKLLPW-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate (CID 54892519) is methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate is COC(=O)C1(NCC(F)(F)F)CCN(C(C)C)CC1.
What is the InChIKey of methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
The InChIKey is QHFXQJJFBKLLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9(2)17-6-4-11(5-7-17,10(18)19-3)16-8-12(13,14)15/h9,16H,4-8H2,1-3H3.
What are the key properties of methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate?
methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate is sourced from PubChem (CID 54892519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).