benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate

C17H23NO3S — CID 146241929

IUPACbenzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
SMILESCC(=O)SCCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c1-14(19)22-12-9-15-7-10-18(11-8-15)17(20)21-13-16-5-3-2-4-6-16/h2-6,15H,7-13H2,1H3
InChIKeyRYCOKAGDPABEAZ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.70
Rot. Bonds5

About benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate

benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate (PubChem CID 146241929) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
PubChem CID146241929
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namebenzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
SMILESCC(=O)SCCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c1-14(19)22-12-9-15-7-10-18(11-8-15)17(20)21-13-16-5-3-2-4-6-16/h2-6,15H,7-13H2,1H3
InChIKeyRYCOKAGDPABEAZ-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-(2-cyclohexylethyldisulfanyl)ethyl]piperidine-1-carboxylate
CID 167631664
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
CID 89324891
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate (CID 146241929) is benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate is CC(=O)SCCC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate?
The InChIKey is RYCOKAGDPABEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-14(19)22-12-9-15-7-10-18(11-8-15)17(20)21-13-16-5-3-2-4-6-16/h2-6,15H,7-13H2,1H3.
What are the key properties of benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate?
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 146241929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).