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

C18H23N3O3S — CID 8532262

IUPACethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)14-6-5-10-21(12-14)13-17(22)20-15-7-3-4-8-16(15)25-11-9-19/h3-4,7-8,14H,2,5-6,10-13H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyMRAIJRLTTSWCJK-CQSZACIVSA-N
MW361.47 g/mol
LogP2.52
Rot. Bonds7

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

ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8532262) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8532262
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1
InChIInChI=1S/C18H23N3O3S/c1-2-24-18(23)14-6-5-10-21(12-14)13-17(22)20-15-7-3-4-8-16(15)25-11-9-19/h3-4,7-8,14H,2,5-6,10-13H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyMRAIJRLTTSWCJK-CQSZACIVSA-N
XLogP2.52
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
CID 9035095
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
CID 97014315
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (CID 8532262) is ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is MRAIJRLTTSWCJK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-24-18(23)14-6-5-10-21(12-14)13-17(22)20-15-7-3-4-8-16(15)25-11-9-19/h3-4,7-8,14H,2,5-6,10-13H2,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8532262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).