2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid

C21H27N3O5 — CID 172630884

IUPAC2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)CCO2
InChIInChI=1S/C21H27N3O5/c25-18-6-5-17(20(28)22-18)15-1-3-16(4-2-15)24-11-12-29-21(14-24)7-9-23(10-8-21)13-19(26)27/h1-4,17H,5-14H2,(H,26,27)(H,22,25,28)
InChIKeyADDISZYKVMMMOX-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.96
Rot. Bonds4

About 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid

2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 172630884) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID172630884
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)CCO2
InChIInChI=1S/C21H27N3O5/c25-18-6-5-17(20(28)22-18)15-1-3-16(4-2-15)24-11-12-29-21(14-24)7-9-23(10-8-21)13-19(26)27/h1-4,17H,5-14H2,(H,26,27)(H,22,25,28)
InChIKeyADDISZYKVMMMOX-UHFFFAOYSA-N
XLogP0.96
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)phenyl]piperidine-2,6-dione
CID 170954104
[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]methylcarbamic acid
CID 174225411
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
3-[4-[6-(hydroxymethyl)-2-azaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione
CID 178005874
(3R)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 171063396
2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]acetaldehyde;dihydrochloride
CID 171820884
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
3-[4-(3,9-diazaspiro[5.5]undecan-3-yl)phenyl]piperidine-2,6-dione;ethane
CID 177052728
3-[4-[4-[4-(hydroxymethyl)cyclohexyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170325363
3-[4-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630584
3-[4-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)piperidin-1-yl]phenyl]piperidine-2,6-dione;hydrochloride
CID 178081993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid (CID 172630884) is 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CN1CCC2(CC1)CN(c1ccc(C3CCC(=O)NC3=O)cc1)CCO2.
What is the InChIKey of 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is ADDISZYKVMMMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c25-18-6-5-17(20(28)22-18)15-1-3-16(4-2-15)24-11-12-29-21(14-24)7-9-23(10-8-21)13-19(26)27/h1-4,17H,5-14H2,(H,26,27)(H,22,25,28).
What are the key properties of 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid?
2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 172630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).