ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate

C19H27N2O3S+ — CID 8772895

IUPACethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC=CCSc1ccccc1NC(=O)C[NH+]1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H26N2O3S/c1-3-13-25-17-8-6-5-7-16(17)20-18(22)14-21-11-9-15(10-12-21)19(23)24-4-2/h3,5-8,15H,1,4,9-14H2,2H3,(H,20,22)/p+1
InChIKeyCZSPONKGEGBECX-UHFFFAOYSA-O
MW363.50 g/mol
LogP1.76
Rot. Bonds8

About ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772895) has the molecular formula C19H27N2O3S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8772895
Molecular FormulaC19H27N2O3S+
Molecular Weight363.50 g/mol
Exact Mass363.17
IUPAC Nameethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC=CCSc1ccccc1NC(=O)C[NH+]1CCC(C(=O)OCC)CC1
InChIInChI=1S/C19H26N2O3S/c1-3-13-25-17-8-6-5-7-16(17)20-18(22)14-21-11-9-15(10-12-21)19(23)24-4-2/h3,5-8,15H,1,4,9-14H2,2H3,(H,20,22)/p+1
InChIKeyCZSPONKGEGBECX-UHFFFAOYSA-O
XLogP1.76
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 36678801
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate (CID 8772895) is ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate is C=CCSc1ccccc1NC(=O)C[NH+]1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is CZSPONKGEGBECX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O3S/c1-3-13-25-17-8-6-5-7-16(17)20-18(22)14-21-11-9-15(10-12-21)19(23)24-4-2/h3,5-8,15H,1,4,9-14H2,2H3,(H,20,22)/p+1.
What are the key properties of ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).