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

C27H34FN3O3 — CID 91386927

IUPACbenzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)CN2CC3(CCNCC3)c3cc(F)ccc32)CC1
InChIInChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(10-12-29-13-11-27)19-31(24)17-25(32)21-8-14-30(15-9-21)26(33)34-18-20-4-2-1-3-5-20/h1-7,16,21,25,29,32H,8-15,17-19H2
InChIKeyZFQJTWRDLQNIDU-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.68
Rot. Bonds5

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

benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 91386927) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
PubChem CID91386927
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Namebenzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)CN2CC3(CCNCC3)c3cc(F)ccc32)CC1
InChIInChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(10-12-29-13-11-27)19-31(24)17-25(32)21-8-14-30(15-9-21)26(33)34-18-20-4-2-1-3-5-20/h1-7,16,21,25,29,32H,8-15,17-19H2
InChIKeyZFQJTWRDLQNIDU-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane
CID 91597333
benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
ethyl 4-(5-fluoro-1-pyrimidin-2-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433688
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
2-fluoroethyl 4-[5-fluoro-1-(2-methoxyethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433336
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol
CID 123866043
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate (CID 91386927) is benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)CN2CC3(CCNCC3)c3cc(F)ccc32)CC1.
What is the InChIKey of benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is ZFQJTWRDLQNIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-22-6-7-24-23(16-22)27(10-12-29-13-11-27)19-31(24)17-25(32)21-8-14-30(15-9-21)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[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate?
benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 3.68, 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[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 91386927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).