ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate

C18H24ClNO3S — CID 25448104

IUPACethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CSC)CC1
InChIInChI=1S/C18H24ClNO3S/c1-3-23-17(22)18(12-14-6-4-5-7-15(14)19)8-10-20(11-9-18)16(21)13-24-2/h4-7H,3,8-13H2,1-2H3
InChIKeyVPAMETGWEKMNOX-UHFFFAOYSA-N
MW369.91 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 25448104) has the molecular formula C18H24ClNO3S and a molecular weight of 369.91 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID25448104
Molecular FormulaC18H24ClNO3S
Molecular Weight369.91 g/mol
Exact Mass369.12
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CSC)CC1
InChIInChI=1S/C18H24ClNO3S/c1-3-23-17(22)18(12-14-6-4-5-7-15(14)19)8-10-20(11-9-18)16(21)13-24-2/h4-7H,3,8-13H2,1-2H3
InChIKeyVPAMETGWEKMNOX-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (CID 25448104) is ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CSC)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is VPAMETGWEKMNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3S/c1-3-23-17(22)18(12-14-6-4-5-7-15(14)19)8-10-20(11-9-18)16(21)13-24-2/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 369.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 25448104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).