(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C17H19N3O6 — CID 41474906

IUPAC(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCC3(CC2)OCCO3)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O6/c21-15-11-14(18-7-5-17(6-8-18)25-9-10-26-17)16(22)19(15)12-1-3-13(4-2-12)20(23)24/h1-4,14H,5-11H2/t14-/m1/s1
InChIKeyGMZIPMZBVPJYFG-CQSZACIVSA-N
MW361.35 g/mol
LogP1.07
Rot. Bonds3

About (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 41474906) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID41474906
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCC3(CC2)OCCO3)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O6/c21-15-11-14(18-7-5-17(6-8-18)25-9-10-26-17)16(22)19(15)12-1-3-13(4-2-12)20(23)24/h1-4,14H,5-11H2/t14-/m1/s1
InChIKeyGMZIPMZBVPJYFG-CQSZACIVSA-N
XLogP1.07
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 17020092
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 41002477
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 43826827
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6610561
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
(3R)-1-(2,4-dichlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
CID 29101420
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 41474906) is (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCC3(CC2)OCCO3)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is GMZIPMZBVPJYFG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N3O6/c21-15-11-14(18-7-5-17(6-8-18)25-9-10-26-17)16(22)19(15)12-1-3-13(4-2-12)20(23)24/h1-4,14H,5-11H2/t14-/m1/s1.
What are the key properties of (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 361.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 41474906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).