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

C12H21F3N2O3 — CID 83992241

IUPACmethyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCCC(O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C12H21F3N2O3/c1-3-10(18)8-4-9(16-7-12(13,14)15)6-17(5-8)11(19)20-2/h8-10,16,18H,3-7H2,1-2H3
InChIKeyMPCDVQKVSXICED-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.37
Rot. Bonds4

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

methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (PubChem CID 83992241) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
PubChem CID83992241
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCCC(O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1
InChIInChI=1S/C12H21F3N2O3/c1-3-10(18)8-4-9(16-7-12(13,14)15)6-17(5-8)11(19)20-2/h8-10,16,18H,3-7H2,1-2H3
InChIKeyMPCDVQKVSXICED-UHFFFAOYSA-N
XLogP1.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The IUPAC name of methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (CID 83992241) is methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is CCC(O)C1CC(NCC(F)(F)F)CN(C(=O)OC)C1.
What is the InChIKey of methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The InChIKey is MPCDVQKVSXICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-3-10(18)8-4-9(16-7-12(13,14)15)6-17(5-8)11(19)20-2/h8-10,16,18H,3-7H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate has a molecular weight of 298.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxypropyl)-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 83992241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).