[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

C21H26N4O8 — CID 55444076

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O8/c1-13(18(27)22-15-7-6-14(32-2)12-16(15)25(30)31)33-17(26)8-11-24-19(28)21(23-20(24)29)9-4-3-5-10-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyGIQQQWVHFUZPOT-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.12
Rot. Bonds8

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (PubChem CID 55444076) has the molecular formula C21H26N4O8 and a molecular weight of 462.46 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
PubChem CID55444076
Molecular FormulaC21H26N4O8
Molecular Weight462.46 g/mol
Exact Mass462.18
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O8/c1-13(18(27)22-15-7-6-14(32-2)12-16(15)25(30)31)33-17(26)8-11-24-19(28)21(23-20(24)29)9-4-3-5-10-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,22,27)(H,23,29)
InChIKeyGIQQQWVHFUZPOT-UHFFFAOYSA-N
XLogP2.12
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444150
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 46617921
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188099
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 91643459
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671744
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 8965324
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 8965336
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate (CID 55444076) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is COc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
The InChIKey is GIQQQWVHFUZPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O8/c1-13(18(27)22-15-7-6-14(32-2)12-16(15)25(30)31)33-17(26)8-11-24-19(28)21(23-20(24)29)9-4-3-5-10-21/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,22,27)(H,23,29).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate has a molecular weight of 462.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate is sourced from PubChem (CID 55444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).