benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate

C27H34FN3O3 — CID 66938184

IUPACbenzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccc(F)cc23)CC1
InChIInChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(19-29-24)10-14-30(15-11-27)17-25(32)21-8-12-31(13-9-21)26(33)34-18-20-4-2-1-3-5-20/h1-7,16,21,25,29,32H,8-15,17-19H2
InChIKeyKEYWGPPZWZWDGG-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.99
Rot. Bonds5

About benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate

benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 66938184) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate
PubChem CID66938184
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Namebenzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccc(F)cc23)CC1
InChIInChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(19-29-24)10-14-30(15-11-27)17-25(32)21-8-12-31(13-9-21)26(33)34-18-20-4-2-1-3-5-20/h1-7,16,21,25,29,32H,8-15,17-19H2
InChIKeyKEYWGPPZWZWDGG-UHFFFAOYSA-N
XLogP3.99
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate (CID 66938184) is benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccc(F)cc23)CC1.
What is the InChIKey of benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is KEYWGPPZWZWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(19-29-24)10-14-30(15-11-27)17-25(32)21-8-12-31(13-9-21)26(33)34-18-20-4-2-1-3-5-20/h1-7,16,21,25,29,32H,8-15,17-19H2.
What are the key properties of benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66938184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).