[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate

C20H27N3O7S — CID 3454307

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O7S/c1-2-22(16-8-11-31(28,29)14-16)19(24)13-30-20(25)17-12-15(23(26)27)6-7-18(17)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyDTIAMOJXTOGUPU-UHFFFAOYSA-N
MW453.52 g/mol
LogP1.78
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate (PubChem CID 3454307) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
PubChem CID3454307
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O7S/c1-2-22(16-8-11-31(28,29)14-16)19(24)13-30-20(25)17-12-15(23(26)27)6-7-18(17)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyDTIAMOJXTOGUPU-UHFFFAOYSA-N
XLogP1.78
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate with MolForge

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Related Compounds

2-Morpholin-4-yl-5-nitro-benzoic acid 4-methylsulfanyl-benzyl ester
CID 7404291
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3477046
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3947072
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 4579441
[2-[Benzyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 4881963
[2-(Benzylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404239
[2-(Cyclohexylamino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404267
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404270
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959024
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959042

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate (CID 3454307) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate is CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The InChIKey is DTIAMOJXTOGUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-2-22(16-8-11-31(28,29)14-16)19(24)13-30-20(25)17-12-15(23(26)27)6-7-18(17)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate has a molecular weight of 453.52 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 5-nitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 3454307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).