tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate

C25H35N3O5 — CID 172630454

IUPACtert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC2(CC1)CN(c1ccc([C@@H]3CCC(=O)NC3=O)cc1)CCO2
InChIInChI=1S/C25H35N3O5/c1-24(2,3)33-22(30)16-27-12-10-25(11-13-27)17-28(14-15-32-25)19-6-4-18(5-7-19)20-8-9-21(29)26-23(20)31/h4-7,20H,8-17H2,1-3H3,(H,26,29,31)/t20-/m0/s1
InChIKeyRUXLHUMTOMIZRH-FQEVSTJZSA-N
MW457.57 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate

tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate (PubChem CID 172630454) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate
PubChem CID172630454
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC2(CC1)CN(c1ccc([C@@H]3CCC(=O)NC3=O)cc1)CCO2
InChIInChI=1S/C25H35N3O5/c1-24(2,3)33-22(30)16-27-12-10-25(11-13-27)17-28(14-15-32-25)19-6-4-18(5-7-19)20-8-9-21(29)26-23(20)31/h4-7,20H,8-17H2,1-3H3,(H,26,29,31)/t20-/m0/s1
InChIKeyRUXLHUMTOMIZRH-FQEVSTJZSA-N
XLogP2.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 172630884
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
CID 177364649
tert-butyl 3-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]propanoate
CID 166947699
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]piperidine-2,6-dione
CID 170954104
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
3-[4-(1-tert-butylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 168735277
[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methylcarbamic acid
CID 174225411
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate (CID 172630454) is tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate is CC(C)(C)OC(=O)CN1CCC2(CC1)CN(c1ccc([C@@H]3CCC(=O)NC3=O)cc1)CCO2.
What is the InChIKey of tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate?
The InChIKey is RUXLHUMTOMIZRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-24(2,3)33-22(30)16-27-12-10-25(11-13-27)17-28(14-15-32-25)19-6-4-18(5-7-19)20-8-9-21(29)26-23(20)31/h4-7,20H,8-17H2,1-3H3,(H,26,29,31)/t20-/m0/s1.
What are the key properties of tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate?
tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate has a molecular weight of 457.57 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 172630454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).