[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C21H29N3O8S — CID 4840220

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCCC(C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O8S/c1-3-15(2)23(17-6-11-33(29,30)14-17)20(25)13-32-21(26)16-4-5-18(19(12-16)24(27)28)22-7-9-31-10-8-22/h4-5,12,15,17H,3,6-11,13-14H2,1-2H3
InChIKeyHQFWUOOOGFNNLE-UHFFFAOYSA-N
MW483.54 g/mol
LogP1.40
Rot. Bonds8

About [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 4840220) has the molecular formula C21H29N3O8S and a molecular weight of 483.54 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID4840220
Molecular FormulaC21H29N3O8S
Molecular Weight483.54 g/mol
Exact Mass483.17
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCCC(C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O8S/c1-3-15(2)23(17-6-11-33(29,30)14-17)20(25)13-32-21(26)16-4-5-18(19(12-16)24(27)28)22-7-9-31-10-8-22/h4-5,12,15,17H,3,6-11,13-14H2,1-2H3
InChIKeyHQFWUOOOGFNNLE-UHFFFAOYSA-N
XLogP1.40
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate 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

[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 51466242
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 129419142
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030572
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879

Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 4840220) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is CCC(C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is HQFWUOOOGFNNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O8S/c1-3-15(2)23(17-6-11-33(29,30)14-17)20(25)13-32-21(26)16-4-5-18(19(12-16)24(27)28)22-7-9-31-10-8-22/h4-5,12,15,17H,3,6-11,13-14H2,1-2H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 483.54 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 4840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).