ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate

C16H22N2O3S — CID 18894936

IUPACethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)12-5-4-8-18(10-12)15(19)11-22-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11,17H2,1H3
InChIKeyPWYAKSSGDYGGQP-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.16
Rot. Bonds5

About ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate

ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 18894936) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID18894936
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2cccc(N)c2)C1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)12-5-4-8-18(10-12)15(19)11-22-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11,17H2,1H3
InChIKeyPWYAKSSGDYGGQP-UHFFFAOYSA-N
XLogP2.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
ethyl (3R)-1-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 7805630
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 79133789
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 18894936) is ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2cccc(N)c2)C1.
What is the InChIKey of ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is PWYAKSSGDYGGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-21-16(20)12-5-4-8-18(10-12)15(19)11-22-14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11,17H2,1H3.
What are the key properties of ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 18894936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).