ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate

C15H19NO2S — CID 10755015

IUPACethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCNC1=S
InChIInChI=1S/C15H19NO2S/c1-2-18-14(17)15(9-6-10-16-13(15)19)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,19)/t15-/m0/s1
InChIKeyJMTBVMDGKHZMSU-HNNXBMFYSA-N
MW277.39 g/mol
LogP2.49
Rot. Bonds4

About ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate

ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate (PubChem CID 10755015) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
PubChem CID10755015
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCNC1=S
InChIInChI=1S/C15H19NO2S/c1-2-18-14(17)15(9-6-10-16-13(15)19)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,19)/t15-/m0/s1
InChIKeyJMTBVMDGKHZMSU-HNNXBMFYSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
CID 10402769
diethyl 2-benzylpiperidine-3,3-dicarboxylate
CID 21436196
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
diethyl 2-benzylpiperidine-3,3-dicarboxylate;hydrochloride
CID 21436195
ethyl 2-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 20786311
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate (CID 10755015) is ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCNC1=S.
What is the InChIKey of ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate?
The InChIKey is JMTBVMDGKHZMSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-2-18-14(17)15(9-6-10-16-13(15)19)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,19)/t15-/m0/s1.
What are the key properties of ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate?
ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate is sourced from PubChem (CID 10755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).