ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate

C19H26ClNO4S — CID 119050660

IUPACethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(COC)CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClNO4S/c1-4-25-18(23)19(13-24-3)9-11-21(12-10-19)17(22)14(2)26-16-8-6-5-7-15(16)20/h5-8,14H,4,9-13H2,1-3H3
InChIKeyAXBSPACCPSYNPQ-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.64
Rot. Bonds7

About ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate

ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate (PubChem CID 119050660) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate
PubChem CID119050660
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC Nameethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(COC)CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClNO4S/c1-4-25-18(23)19(13-24-3)9-11-21(12-10-19)17(22)14(2)26-16-8-6-5-7-15(16)20/h5-8,14H,4,9-13H2,1-3H3
InChIKeyAXBSPACCPSYNPQ-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4148910
Ethyl 1-{3-[(4-chlorophenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6461141
1-[2-[(4-Chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 3151135
Ethyl 1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4421049
Ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate
CID 6461142
Ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate chloride
CID 53351959
ethyl 1-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 1076408
ethyl 1-[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 1076409
ethyl (3S)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 2338865
ethyl (3R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 2338866
Methyl 1-[3-(4-chlorophenylthio)propanoyl]piperidine-4-carboxylate
CID 2988322

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate (CID 119050660) is ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate is CCOC(=O)C1(COC)CCN(C(=O)C(C)Sc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The InChIKey is AXBSPACCPSYNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-4-25-18(23)19(13-24-3)9-11-21(12-10-19)17(22)14(2)26-16-8-6-5-7-15(16)20/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate?
ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate has a molecular weight of 399.94 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate is sourced from PubChem (CID 119050660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).