[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

C18H32N2O7S2 — CID 55403806

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H32N2O7S2/c1-4-29(25,26)19-8-5-15(6-9-19)18(22)27-12-17(21)20(11-14(2)3)16-7-10-28(23,24)13-16/h14-16H,4-13H2,1-3H3
InChIKeyFJEWXOWCKWWXIC-UHFFFAOYSA-N
MW452.60 g/mol
LogP0.26
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 55403806) has the molecular formula C18H32N2O7S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID55403806
Molecular FormulaC18H32N2O7S2
Molecular Weight452.60 g/mol
Exact Mass452.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H32N2O7S2/c1-4-29(25,26)19-8-5-15(6-9-19)18(22)27-12-17(21)20(11-14(2)3)16-7-10-28(23,24)13-16/h14-16H,4-13H2,1-3H3
InChIKeyFJEWXOWCKWWXIC-UHFFFAOYSA-N
XLogP0.26
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 3991647
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318334
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306652
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 29319556
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55995107

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 55403806) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is FJEWXOWCKWWXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O7S2/c1-4-29(25,26)19-8-5-15(6-9-19)18(22)27-12-17(21)20(11-14(2)3)16-7-10-28(23,24)13-16/h14-16H,4-13H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 0.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55403806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).