4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C23H23N3O7 — CID 46140518

IUPAC4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(C(=O)O)COC12CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C23H23N3O7/c1-15-5-2-3-8-18(15)21(28)25-19(22(29)30)14-33-23(25)9-11-24(12-10-23)20(27)16-6-4-7-17(13-16)26(31)32/h2-8,13,19H,9-12,14H2,1H3,(H,29,30)
InChIKeyDQOXEWMMWCKGCL-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.46
Rot. Bonds4

About 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 46140518) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID46140518
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccccc1C(=O)N1C(C(=O)O)COC12CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C23H23N3O7/c1-15-5-2-3-8-18(15)21(28)25-19(22(29)30)14-33-23(25)9-11-24(12-10-23)20(27)16-6-4-7-17(13-16)26(31)32/h2-8,13,19H,9-12,14H2,1H3,(H,29,30)
InChIKeyDQOXEWMMWCKGCL-UHFFFAOYSA-N
XLogP2.46
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.46
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

[(3R)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137886
(3S)-8-(3-chlorobenzoyl)-4-(2-methylbenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137873
[8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42821049
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138095
(3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138103
(3R)-4-benzoyl-8-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137292
4-(2-chloro-5-nitrobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360481
(3S)-8-(3,4-dichlorobenzoyl)-4-(2-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137867
(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657771
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 46140518) is 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccccc1C(=O)N1C(C(=O)O)COC12CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DQOXEWMMWCKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-15-5-2-3-8-18(15)21(28)25-19(22(29)30)14-33-23(25)9-11-24(12-10-23)20(27)16-6-4-7-17(13-16)26(31)32/h2-8,13,19H,9-12,14H2,1H3,(H,29,30).
What are the key properties of 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 453.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzoyl)-8-(3-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 46140518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).