4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H25N3O6 — CID 75360465

IUPAC4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O6/c1-3-8-20-9-6-19(7-10-20)21(16(12-28-19)18(24)25)17(23)14-5-4-13(2)15(11-14)22(26)27/h4-5,11,16H,3,6-10,12H2,1-2H3,(H,24,25)
InChIKeyHHJXNUONUOFGFS-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360465) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360465
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O6/c1-3-8-20-9-6-19(7-10-20)21(16(12-28-19)18(24)25)17(23)14-5-4-13(2)15(11-14)22(26)27/h4-5,11,16H,3,6-10,12H2,1-2H3,(H,24,25)
InChIKeyHHJXNUONUOFGFS-UHFFFAOYSA-N
XLogP2.03
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657771
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657768
(3R)-4-(2-methoxybenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658374
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290
(3R)-8-ethyl-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658196
(3S)-8-propyl-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658401
(3S)-4-[4-(dimethylamino)benzoyl]-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658262
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 46140518
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360465) is 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HHJXNUONUOFGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-3-8-20-9-6-19(7-10-20)21(16(12-28-19)18(24)25)17(23)14-5-4-13(2)15(11-14)22(26)27/h4-5,11,16H,3,6-10,12H2,1-2H3,(H,24,25).
What are the key properties of 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).