[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C21H27N3O5 — CID 24980227

IUPAC[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H27N3O5/c1-20(2,3)14-8-4-5-9-15(14)22-16(25)13-29-17(26)12-24-18(27)21(23-19(24)28)10-6-7-11-21/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,22,25)(H,23,28)
InChIKeyGXAJXKKJDSYRNR-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.33
Rot. Bonds5

About [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 24980227) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID24980227
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H27N3O5/c1-20(2,3)14-8-4-5-9-15(14)22-16(25)13-29-17(26)12-24-18(27)21(23-19(24)28)10-6-7-11-21/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,22,25)(H,23,28)
InChIKeyGXAJXKKJDSYRNR-UHFFFAOYSA-N
XLogP2.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 24980227) is [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is GXAJXKKJDSYRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-20(2,3)14-8-4-5-9-15(14)22-16(25)13-29-17(26)12-24-18(27)21(23-19(24)28)10-6-7-11-21/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,22,25)(H,23,28).
What are the key properties of [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 401.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-tert-butylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 24980227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).