methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid

C14H23F3N2O5 — CID 25157731

IUPACmethyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(NC(=O)C1CCNCC1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O3.C2HF3O2/c1-8(2)10(12(16)17-3)14-11(15)9-4-6-13-7-5-9;3-2(4,5)1(6)7/h8-10,13H,4-7H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyHUFPWGXZTWOMRN-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.93
Rot. Bonds4

About methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid

methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid (PubChem CID 25157731) has the molecular formula C14H23F3N2O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid
PubChem CID25157731
Molecular FormulaC14H23F3N2O5
Molecular Weight356.34 g/mol
Exact Mass356.16
IUPAC Namemethyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(NC(=O)C1CCNCC1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O3.C2HF3O2/c1-8(2)10(12(16)17-3)14-11(15)9-4-6-13-7-5-9;3-2(4,5)1(6)7/h8-10,13H,4-7H2,1-3H3,(H,14,15);(H,6,7)
InChIKeyHUFPWGXZTWOMRN-UHFFFAOYSA-N
XLogP0.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid (CID 25157731) is methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid is COC(=O)C(NC(=O)C1CCNCC1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is HUFPWGXZTWOMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.C2HF3O2/c1-8(2)10(12(16)17-3)14-11(15)9-4-6-13-7-5-9;3-2(4,5)1(6)7/h8-10,13H,4-7H2,1-3H3,(H,14,15);(H,6,7).
What are the key properties of methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid?
methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 356.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(piperidine-4-carbonylamino)butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25157731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).