ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate

C19H26ClNO3S — CID 42392810

IUPACethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCSC)CC1
InChIInChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(14-15-6-4-5-7-16(15)20)9-11-21(12-10-19)17(22)8-13-25-2/h4-7H,3,8-14H2,1-2H3
InChIKeySEDGFHNDWVWRNM-UHFFFAOYSA-N
MW383.94 g/mol
LogP3.81
Rot. Bonds7

About ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate (PubChem CID 42392810) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
PubChem CID42392810
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCSC)CC1
InChIInChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(14-15-6-4-5-7-16(15)20)9-11-21(12-10-19)17(22)8-13-25-2/h4-7H,3,8-14H2,1-2H3
InChIKeySEDGFHNDWVWRNM-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.94
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(3-chlorobenzyl)-1-[3-(methylthio)propanoyl]-3-piperidinecarboxylate
CID 23723394
Ethyl 3-(3-chlorobenzyl)-1-pent-4-enoylpiperidine-3-carboxylate
CID 23724063
Ethyl 4-(2-chlorobenzyl)-1-[(dimethylamino)sulfonyl]piperidine-4-carboxylate
CID 16189512
Ethyl 4-(2-chlorobenzyl)-1-(methylsulfonyl)piperidine-4-carboxylate
CID 16189532
Ethyl 3-(3-chlorobenzyl)-1-(2,2-dimethylpropanoyl)-3-piperidinecarboxylate
CID 23723438
Ethyl N-Boc-4-(4-chlorobenzyl)piperidine-4-carboxylate
CID 16218274
Ethyl 1-[(methylthio)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 23723382
Ethyl 1-[1-methyl-2-(methylthio)ethyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 23723963
Ethyl 1-(3-methylsulfanylpropanoyl)-4-phenylpiperidine-4-carboxylate
CID 172434568
Ethyl 4-(4-chlorobenzyl)-1-(1-cyclohexen-1-ylacetyl)-4-piperidinecarboxylate
CID 25381679
Ethyl 4-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-4-oxobutanoate
CID 73169062
[4-(4-Chlorophenyl)oxan-4-yl]-thiomorpholin-4-ylmethanone
CID 134787897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate (CID 42392810) is ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCSC)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
The InChIKey is SEDGFHNDWVWRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(14-15-6-4-5-7-16(15)20)9-11-21(12-10-19)17(22)8-13-25-2/h4-7H,3,8-14H2,1-2H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate has a molecular weight of 383.94 g/mol, XLogP of 3.81, 7 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-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 42392810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).