methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate

C16H21NO3S — CID 19061809

IUPACmethyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)13-7-10-17(11-8-13)15(18)9-12-21-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyQGDNNYMHWDMLEA-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.58
Rot. Bonds5

About methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate

methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate (PubChem CID 19061809) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
PubChem CID19061809
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)13-7-10-17(11-8-13)15(18)9-12-21-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyQGDNNYMHWDMLEA-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxylate
CID 43409066
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
methyl 1-[4-(2-aminophenoxy)butanoyl]piperidine-4-carboxylate
CID 84551777
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
methyl 1-[2-[(2-phenylacetyl)amino]acetyl]piperidine-4-carboxylate
CID 51166527
methyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-4-carboxylate
CID 84551886
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
methyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 7795692
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 71786987

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate (CID 19061809) is methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CCSc2ccccc2)CC1.
What is the InChIKey of methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate?
The InChIKey is QGDNNYMHWDMLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-16(19)13-7-10-17(11-8-13)15(18)9-12-21-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate?
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 19061809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).