ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate

C17H22N2O4S — CID 55526839

IUPACethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2SCC(N)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-2-23-17(22)12-6-5-9-19(10-12)16(21)13-7-3-4-8-14(13)24-11-15(18)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20)
InChIKeyMJVFJADVKKXXNO-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.68
Rot. Bonds6

About ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate

ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate (PubChem CID 55526839) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
PubChem CID55526839
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2SCC(N)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-2-23-17(22)12-6-5-9-19(10-12)16(21)13-7-3-4-8-14(13)24-11-15(18)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20)
InChIKeyMJVFJADVKKXXNO-UHFFFAOYSA-N
XLogP1.68
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-[2-(2-methoxyethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 7126629
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperidine-3-carboxylate
CID 168604204
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate (CID 55526839) is ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2SCC(N)=O)C1.
What is the InChIKey of ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate?
The InChIKey is MJVFJADVKKXXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-23-17(22)12-6-5-9-19(10-12)16(21)13-7-3-4-8-14(13)24-11-15(18)20/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,18,20).
What are the key properties of ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55526839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).