tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate

C25H39FN4O3 — CID 146252633

IUPACtert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2O
InChIInChI=1S/C25H39FN4O3/c1-24(2,3)33-23(32)30-12-9-25(10-13-30)18-20(27-22(25)31)8-11-28-14-16-29(17-15-28)21-6-4-19(26)5-7-21/h4-7,20,22,27,31H,8-18H2,1-3H3/t20-,22?/m1/s1
InChIKeyCYOREYOKUAIGQA-PSDZMVHGSA-N
MW462.61 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 146252633) has the molecular formula C25H39FN4O3 and a molecular weight of 462.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID146252633
Molecular FormulaC25H39FN4O3
Molecular Weight462.61 g/mol
Exact Mass462.30
IUPAC Nametert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2O
InChIInChI=1S/C25H39FN4O3/c1-24(2,3)33-23(32)30-12-9-25(10-13-30)18-20(27-22(25)31)8-11-28-14-16-29(17-15-28)21-6-4-19(26)5-7-21/h4-7,20,22,27,31H,8-18H2,1-3H3/t20-,22?/m1/s1
InChIKeyCYOREYOKUAIGQA-PSDZMVHGSA-N
XLogP3.04
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252540
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252634
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 143388340
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 143388346
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 146252633) is tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2O.
What is the InChIKey of tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is CYOREYOKUAIGQA-PSDZMVHGSA-N. The full InChI is InChI=1S/C25H39FN4O3/c1-24(2,3)33-23(32)30-12-9-25(10-13-30)18-20(27-22(25)31)8-11-28-14-16-29(17-15-28)21-6-4-19(26)5-7-21/h4-7,20,22,27,31H,8-18H2,1-3H3/t20-,22?/m1/s1.
What are the key properties of tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 462.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146252633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).