ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate

C17H24N2O5S — CID 8561487

IUPACethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C17H24N2O5S/c1-3-24-17(21)13-6-5-9-19(11-13)12-16(20)18-14-7-4-8-15(10-14)25(2,22)23/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyHGHALZKGWNTRLB-CYBMUJFWSA-N
MW368.46 g/mol
LogP1.30
Rot. Bonds6

About ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8561487) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8561487
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Nameethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C17H24N2O5S/c1-3-24-17(21)13-6-5-9-19(11-13)12-16(20)18-14-7-4-8-15(10-14)25(2,22)23/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyHGHALZKGWNTRLB-CYBMUJFWSA-N
XLogP1.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl 1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51288846

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8561487) is ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is HGHALZKGWNTRLB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-24-17(21)13-6-5-9-19(11-13)12-16(20)18-14-7-4-8-15(10-14)25(2,22)23/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8561487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).