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

C19H26ClNO3S — CID 23723394

IUPACethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1
InChIInChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(13-15-6-4-7-16(20)12-15)9-5-10-21(14-19)17(22)8-11-25-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
InChIKeyGCNNYXBHCXKERC-UHFFFAOYSA-N
MW383.94 g/mol
LogP3.81
Rot. Bonds7

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

ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate (PubChem CID 23723394) has the molecular formula C19H26ClNO3S and a molecular weight of 383.94 g/mol. Its IUPAC name is ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate
PubChem CID23723394
Molecular FormulaC19H26ClNO3S
Molecular Weight383.94 g/mol
Exact Mass383.13
IUPAC Nameethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1
InChIInChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(13-15-6-4-7-16(20)12-15)9-5-10-21(14-19)17(22)8-11-25-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3
InChIKeyGCNNYXBHCXKERC-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate (CID 23723394) is ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)CCSC)C1.
What is the InChIKey of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate?
The InChIKey is GCNNYXBHCXKERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3S/c1-3-24-18(23)19(13-15-6-4-7-16(20)12-15)9-5-10-21(14-19)17(22)8-11-25-2/h4,6-7,12H,3,5,8-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate?
ethyl 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-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 3-[(3-chlorophenyl)methyl]-1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 23723394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).