ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate

C20H31NO2S — CID 23723963

IUPACethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(C(C)CSC)CC1
InChIInChI=1S/C20H31NO2S/c1-4-23-19(22)20(11-10-18-8-6-5-7-9-18)12-14-21(15-13-20)17(2)16-24-3/h5-9,17H,4,10-16H2,1-3H3
InChIKeyBMTXMHDMHDVELH-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.02
Rot. Bonds8

About ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate

ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 23723963) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID23723963
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Nameethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCN(C(C)CSC)CC1
InChIInChI=1S/C20H31NO2S/c1-4-23-19(22)20(11-10-18-8-6-5-7-9-18)12-14-21(15-13-20)17(2)16-24-3/h5-9,17H,4,10-16H2,1-3H3
InChIKeyBMTXMHDMHDVELH-UHFFFAOYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate (CID 23723963) is ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCN(C(C)CSC)CC1.
What is the InChIKey of ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is BMTXMHDMHDVELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-4-23-19(22)20(11-10-18-8-6-5-7-9-18)12-14-21(15-13-20)17(2)16-24-3/h5-9,17H,4,10-16H2,1-3H3.
What are the key properties of ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate?
ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 349.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylsulfanylpropan-2-yl)-4-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 23723963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).