2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 155830536

IUPAC2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17,19H,4-5,8-14H2;(H,6,7)/t16-,17-;/m0./s1
InChIKeyUEEJGERXUTWUIV-QJHJCNPRSA-N
MW416.44 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830536) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155830536
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17,19H,4-5,8-14H2;(H,6,7)/t16-,17-;/m0./s1
InChIKeyUEEJGERXUTWUIV-QJHJCNPRSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155830536) is 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(CO[C@H]1CCNC[C@@H]1Cc1ccccc1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UEEJGERXUTWUIV-QJHJCNPRSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c21-18(20-10-4-5-11-20)14-22-17-8-9-19-13-16(17)12-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-3,6-7,16-17,19H,4-5,8-14H2;(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-benzylpiperidin-4-yl]oxy-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).