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

C25H37FN4O3 — CID 146252540

IUPACtert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O
InChIInChI=1S/C25H37FN4O3/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/h4-7,20H,8-18H2,1-3H3,(H,27,31)/t20-/m0/s1
InChIKeyGECJSYDNNJKSOK-FQEVSTJZSA-N
MW460.59 g/mol
LogP3.24
Rot. Bonds4

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

tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 146252540) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID146252540
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Nametert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O
InChIInChI=1S/C25H37FN4O3/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/h4-7,20H,8-18H2,1-3H3,(H,27,31)/t20-/m0/s1
InChIKeyGECJSYDNNJKSOK-FQEVSTJZSA-N
XLogP3.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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 (3S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-hydroxy-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252633
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
ethyl N-[2-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 166569463
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-[(2S)-pyrrolidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 167290591
N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
CID 166569401
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 143388340
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167290826
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-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 146252540) is tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O.
What is the InChIKey of tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GECJSYDNNJKSOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37FN4O3/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/h4-7,20H,8-18H2,1-3H3,(H,27,31)/t20-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 460.59 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146252540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).