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

C19H27NO3S — CID 23724077

IUPACethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CSC)C1
InChIInChI=1S/C19H27NO3S/c1-4-23-18(22)19(12-16-9-6-5-8-15(16)2)10-7-11-20(14-19)17(21)13-24-3/h5-6,8-9H,4,7,10-14H2,1-3H3
InChIKeyQYSGFTNBDBDXRB-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.07
Rot. Bonds6

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

ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 23724077) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID23724077
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nameethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CSC)C1
InChIInChI=1S/C19H27NO3S/c1-4-23-18(22)19(12-16-9-6-5-8-15(16)2)10-7-11-20(14-19)17(21)13-24-3/h5-6,8-9H,4,7,10-14H2,1-3H3
InChIKeyQYSGFTNBDBDXRB-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate (CID 23724077) is ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(C(=O)CSC)C1.
What is the InChIKey of ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is QYSGFTNBDBDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-4-23-18(22)19(12-16-9-6-5-8-15(16)2)10-7-11-20(14-19)17(21)13-24-3/h5-6,8-9H,4,7,10-14H2,1-3H3.
What are the key properties of ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 23724077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).