ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)

C25H32F6N2O7 — CID 154889312

IUPACethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)CN1CCC2(CC1)c1ccccc1[C@@H](N1CCCC1)[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.2C2HF3O2/c1-2-26-18(24)15-22-13-9-21(10-14-22)17-8-4-3-7-16(17)19(20(21)25)23-11-5-6-12-23;2*3-2(4,5)1(6)7/h3-4,7-8,19-20,25H,2,5-6,9-15H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyMUQOWEZSCGXMLL-AAYDIPMQSA-N
MW586.53 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889312) has the molecular formula C25H32F6N2O7 and a molecular weight of 586.53 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889312
Molecular FormulaC25H32F6N2O7
Molecular Weight586.53 g/mol
Exact Mass586.21
IUPAC Nameethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)CN1CCC2(CC1)c1ccccc1[C@@H](N1CCCC1)[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.2C2HF3O2/c1-2-26-18(24)15-22-13-9-21(10-14-22)17-8-4-3-7-16(17)19(20(21)25)23-11-5-6-12-23;2*3-2(4,5)1(6)7/h3-4,7-8,19-20,25H,2,5-6,9-15H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyMUQOWEZSCGXMLL-AAYDIPMQSA-N
XLogP3.36
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) (CID 154889312) is ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)CN1CCC2(CC1)c1ccccc1[C@@H](N1CCCC1)[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MUQOWEZSCGXMLL-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H30N2O3.2C2HF3O2/c1-2-26-18(24)15-22-13-9-21(10-14-22)17-8-4-3-7-16(17)19(20(21)25)23-11-5-6-12-23;2*3-2(4,5)1(6)7/h3-4,7-8,19-20,25H,2,5-6,9-15H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1.
What are the key properties of ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-2-hydroxy-1-pyrrolidin-1-ylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).