ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

C20H29NO3S — CID 23723382

IUPACethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSC)CC1
InChIInChI=1S/C20H29NO3S/c1-3-24-19(23)20(11-7-10-17-8-5-4-6-9-17)12-14-21(15-13-20)18(22)16-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
InChIKeyIXTAXLSSWQGCQW-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.54
Rot. Bonds8

About ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 23723382) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID23723382
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Nameethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSC)CC1
InChIInChI=1S/C20H29NO3S/c1-3-24-19(23)20(11-7-10-17-8-5-4-6-9-17)12-14-21(15-13-20)18(22)16-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
InChIKeyIXTAXLSSWQGCQW-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 23723382) is ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CSC)CC1.
What is the InChIKey of ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is IXTAXLSSWQGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-3-24-19(23)20(11-7-10-17-8-5-4-6-9-17)12-14-21(15-13-20)18(22)16-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3.
What are the key properties of ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 363.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylsulfanylacetyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 23723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).