ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate

C14H20N2O2S — CID 167520133

IUPACethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(SN)c2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)11-6-8-16(9-7-11)12-4-3-5-13(10-12)19-15/h3-5,10-11H,2,6-9,15H2,1H3
InChIKeyVBAIZQGGTXFENN-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.43
Rot. Bonds4

About ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate

ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate (PubChem CID 167520133) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate
PubChem CID167520133
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(SN)c2)CC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)11-6-8-16(9-7-11)12-4-3-5-13(10-12)19-15/h3-5,10-11H,2,6-9,15H2,1H3
InChIKeyVBAIZQGGTXFENN-UHFFFAOYSA-N
XLogP2.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
ethyl 1-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]piperidine-4-carboxylate
CID 59493152
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
ethyl 1-(3-formyl-1H-indol-5-yl)piperidine-4-carboxylate
CID 83972080
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate (CID 167520133) is ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(SN)c2)CC1.
What is the InChIKey of ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate?
The InChIKey is VBAIZQGGTXFENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-18-14(17)11-6-8-16(9-7-11)12-4-3-5-13(10-12)19-15/h3-5,10-11H,2,6-9,15H2,1H3.
What are the key properties of ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate?
ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-aminosulfanylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 167520133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).