(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C20H24FN3O5 — CID 135238518

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-22-11-12-28-20(14-22)7-9-23(10-8-20)19(27)29-24-17(25)5-6-18(24)26/h1-4H,5-14H2
InChIKeyDDPBMWPQLMWCPK-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.69
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135238518) has the molecular formula C20H24FN3O5 and a molecular weight of 405.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135238518
Molecular FormulaC20H24FN3O5
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2
InChIInChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-22-11-12-28-20(14-22)7-9-23(10-8-20)19(27)29-24-17(25)5-6-18(24)26/h1-4H,5-14H2
InChIKeyDDPBMWPQLMWCPK-UHFFFAOYSA-N
XLogP1.69
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4R)-5,5,5-trifluoro-1-[4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-4-(hydroxymethyl)pentan-1-one
CID 126560573
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833466
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyridazin-4-ylmethanone
CID 97450771
4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 172800019
2-(2-fluorophenyl)-1-[4-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131889584
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
[8-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]methylcarbamic acid
CID 135238379

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135238518) is (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)CCO2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is DDPBMWPQLMWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5/c21-16-3-1-15(2-4-16)13-22-11-12-28-20(14-22)7-9-23(10-8-20)19(27)29-24-17(25)5-6-18(24)26/h1-4H,5-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135238518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).