methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

C12H21F3N2O2 — CID 83992212

IUPACmethyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(C)C)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)17-5-9(11(18)19-3)4-10(6-17)16-7-12(13,14)15/h8-10,16H,4-7H2,1-3H3
InChIKeyMMZYOTFDZWZTHV-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.41
Rot. Bonds4

About methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate

methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (PubChem CID 83992212) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
PubChem CID83992212
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate
SMILESCOC(=O)C1CC(NCC(F)(F)F)CN(C(C)C)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)17-5-9(11(18)19-3)4-10(6-17)16-7-12(13,14)15/h8-10,16H,4-7H2,1-3H3
InChIKeyMMZYOTFDZWZTHV-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The IUPAC name of methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate (CID 83992212) is methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is COC(=O)C1CC(NCC(F)(F)F)CN(C(C)C)C1.
What is the InChIKey of methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
The InChIKey is MMZYOTFDZWZTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-8(2)17-5-9(11(18)19-3)4-10(6-17)16-7-12(13,14)15/h8-10,16H,4-7H2,1-3H3.
What are the key properties of methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate?
methyl 1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.41, 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-5-(2,2,2-trifluoroethylamino)piperidine-3-carboxylate is sourced from PubChem (CID 83992212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).