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

C17H23NO3S — CID 78785099

IUPACethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccccc2C)C1
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)14-8-6-10-18(11-14)16(19)12-22-15-9-5-4-7-13(15)2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3
InChIKeyNBGXRDSALCNNHQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.89
Rot. Bonds5

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

ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 78785099) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID78785099
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccccc2C)C1
InChIInChI=1S/C17H23NO3S/c1-3-21-17(20)14-8-6-10-18(11-14)16(19)12-22-15-9-5-4-7-13(15)2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3
InChIKeyNBGXRDSALCNNHQ-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 119484308

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate (CID 78785099) is ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2ccccc2C)C1.
What is the InChIKey of ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is NBGXRDSALCNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-21-17(20)14-8-6-10-18(11-14)16(19)12-22-15-9-5-4-7-13(15)2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3.
What are the key properties of ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78785099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).