tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C23H31FN4O4 — CID 167463249

IUPACtert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C1
InChIInChI=1S/C23H31FN4O4/c1-22(2,3)32-21(31)28-13-23(14-28)8-10-27(11-9-23)18-6-4-15(12-16(18)24)25-17-5-7-19(29)26-20(17)30/h4,6,12,17,25H,5,7-11,13-14H2,1-3H3,(H,26,29,30)
InChIKeyFYORQQJXGXKYGA-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 167463249) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID167463249
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C1
InChIInChI=1S/C23H31FN4O4/c1-22(2,3)32-21(31)28-13-23(14-28)8-10-27(11-9-23)18-6-4-15(12-16(18)24)25-17-5-7-19(29)26-20(17)30/h4,6,12,17,25H,5,7-11,13-14H2,1-3H3,(H,26,29,30)
InChIKeyFYORQQJXGXKYGA-UHFFFAOYSA-N
XLogP2.88
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022
tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591958
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177301210
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069
tert-butyl (3R,4R)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
CID 166168460
tert-butyl N-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]carbamate
CID 171637388
3-[3-fluoro-4-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 172590660
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 167463249) is tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C1.
What is the InChIKey of tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is FYORQQJXGXKYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-22(2,3)32-21(31)28-13-23(14-28)8-10-27(11-9-23)18-6-4-15(12-16(18)24)25-17-5-7-19(29)26-20(17)30/h4,6,12,17,25H,5,7-11,13-14H2,1-3H3,(H,26,29,30).
What are the key properties of tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 167463249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).