ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate

C19H22N2O6S — CID 55823990

IUPACethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C19H22N2O6S/c1-2-27-19(24)13-4-3-9-20(11-13)17(22)12-5-8-15-16(10-12)28(25,26)21(18(15)23)14-6-7-14/h5,8,10,13-14H,2-4,6-7,9,11H2,1H3
InChIKeyBZWOPLACJDUDIX-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.41
Rot. Bonds4

About ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate

ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate (PubChem CID 55823990) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
PubChem CID55823990
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1
InChIInChI=1S/C19H22N2O6S/c1-2-27-19(24)13-4-3-9-20(11-13)17(22)12-5-8-15-16(10-12)28(25,26)21(18(15)23)14-6-7-14/h5,8,10,13-14H,2-4,6-7,9,11H2,1H3
InChIKeyBZWOPLACJDUDIX-UHFFFAOYSA-N
XLogP1.41
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3S)-1-[5-[(4-chlorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-3-carboxylate
CID 98212442
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine-3-carboxylate
CID 94041930
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate (CID 55823990) is ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)C1.
What is the InChIKey of ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is BZWOPLACJDUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-2-27-19(24)13-4-3-9-20(11-13)17(22)12-5-8-15-16(10-12)28(25,26)21(18(15)23)14-6-7-14/h5,8,10,13-14H,2-4,6-7,9,11H2,1H3.
What are the key properties of ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 55823990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).