4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid

C15H25NO5S — CID 22337491

IUPAC4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)OC(C)(C)C)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H25NO5S/c1-10(17)22-9-12(13(18)21-15(2,3)4)11-5-7-16(8-6-11)14(19)20/h11-12H,5-9H2,1-4H3,(H,19,20)
InChIKeySQZUTOTZKDRZSF-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.61
Rot. Bonds4

About 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid

4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 22337491) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
PubChem CID22337491
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)OC(C)(C)C)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H25NO5S/c1-10(17)22-9-12(13(18)21-15(2,3)4)11-5-7-16(8-6-11)14(19)20/h11-12H,5-9H2,1-4H3,(H,19,20)
InChIKeySQZUTOTZKDRZSF-UHFFFAOYSA-N
XLogP2.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-(1-aminopiperidin-4-yl)pentanoate
CID 174484144
4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
CID 87917137
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
4-[(1R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]piperazine-1-carboxylic acid
CID 170432681
ditert-butyl 2,15-dicyclopropylhexadecanedioate
CID 66795575
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798
potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride
CID 173196812
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
4-[(1S)-1-aminoethyl]piperidine-1-carboxylic acid
CID 137372946
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid (CID 22337491) is 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid is CC(=O)SCC(C(=O)OC(C)(C)C)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is SQZUTOTZKDRZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-10(17)22-9-12(13(18)21-15(2,3)4)11-5-7-16(8-6-11)14(19)20/h11-12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid?
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 331.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22337491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).