ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 155842824

IUPACethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN1Cc2ccccc2C2(CCN(C(C)C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-24-19(23)14-21-13-17-7-5-6-8-18(17)20(15-21)9-11-22(12-10-20)16(2)3;3-2(4,5)1(6)7/h5-8,16H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyUKDPTLVFJBMDQJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.44
Rot. Bonds4

About ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid

ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 155842824) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID155842824
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Nameethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CN1Cc2ccccc2C2(CCN(C(C)C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-24-19(23)14-21-13-17-7-5-6-8-18(17)20(15-21)9-11-22(12-10-20)16(2)3;3-2(4,5)1(6)7/h5-8,16H,4,9-15H2,1-3H3;(H,6,7)
InChIKeyUKDPTLVFJBMDQJ-UHFFFAOYSA-N
XLogP3.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid (CID 155842824) is ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CN1Cc2ccccc2C2(CCN(C(C)C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is UKDPTLVFJBMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-4-24-19(23)14-21-13-17-7-5-6-8-18(17)20(15-21)9-11-22(12-10-20)16(2)3;3-2(4,5)1(6)7/h5-8,16H,4,9-15H2,1-3H3;(H,6,7).
What are the key properties of ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid?
ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1'-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).