6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H21N3O6 — CID 120514843

IUPAC6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6/c1-11-8-12(2-3-14(11)21(26)27)16(23)19-10-15(22)20-6-4-18(5-7-20)9-13(18)17(24)25/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyHNIDWESFJZWLSG-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.35
Rot. Bonds5

About 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514843) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514843
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(C(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6/c1-11-8-12(2-3-14(11)21(26)27)16(23)19-10-15(22)20-6-4-18(5-7-20)9-13(18)17(24)25/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23)(H,24,25)
InChIKeyHNIDWESFJZWLSG-UHFFFAOYSA-N
XLogP1.35
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427
3-methyl-4-nitro-N-[2-oxo-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 112813031
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
6-[2-[3-(4-methylphenyl)propanoylamino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175164
1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41445973
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 100683029
N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
CID 5219385
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
CID 90535412
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514843) is 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cc(C(=O)NCC(=O)N2CCC3(CC2)CC3C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is HNIDWESFJZWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-11-8-12(2-3-14(11)21(26)27)16(23)19-10-15(22)20-6-4-18(5-7-20)9-13(18)17(24)25/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).