4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H20N4O8 — CID 75360389

IUPAC4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O8/c1-2-18-5-3-17(4-6-18)19(14(10-29-17)16(23)24)15(22)11-7-12(20(25)26)9-13(8-11)21(27)28/h7-9,14H,2-6,10H2,1H3,(H,23,24)
InChIKeyPJTGLRNCMMTYRW-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.24
Rot. Bonds5

About 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360389) has the molecular formula C17H20N4O8 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360389
Molecular FormulaC17H20N4O8
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O8/c1-2-18-5-3-17(4-6-18)19(14(10-29-17)16(23)24)15(22)11-7-12(20(25)26)9-13(8-11)21(27)28/h7-9,14H,2-6,10H2,1H3,(H,23,24)
InChIKeyPJTGLRNCMMTYRW-UHFFFAOYSA-N
XLogP1.24
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658298
(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658262
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360465
4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360481
4-(2-bromobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360416
4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360373
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658098
(3R)-4-(4-chlorobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658295
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658450
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360389) is 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PJTGLRNCMMTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O8/c1-2-18-5-3-17(4-6-18)19(14(10-29-17)16(23)24)15(22)11-7-12(20(25)26)9-13(8-11)21(27)28/h7-9,14H,2-6,10H2,1H3,(H,23,24).
What are the key properties of 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).