4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid

C11H19NO3S — CID 154017798

IUPAC4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
SMILESCC(=O)SCCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-9(13)16-8-2-3-10-4-6-12(7-5-10)11(14)15/h10H,2-8H2,1H3,(H,14,15)
InChIKeySXACTXLGTRXOPO-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.44
Rot. Bonds4

About 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid

4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid (PubChem CID 154017798) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
PubChem CID154017798
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
SMILESCC(=O)SCCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C11H19NO3S/c1-9(13)16-8-2-3-10-4-6-12(7-5-10)11(14)15/h10H,2-8H2,1H3,(H,14,15)
InChIKeySXACTXLGTRXOPO-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
CID 87917137
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 91694707
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
1-[4-[3-(methylamino)propyl]piperidin-1-yl]ethanone
CID 166684108
4-(propan-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 66803087
4-[3-(4-chlorophenyl)propyl]piperidine-1-carboxylic acid
CID 67084616
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid (CID 154017798) is 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid is CC(=O)SCCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid?
The InChIKey is SXACTXLGTRXOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9(13)16-8-2-3-10-4-6-12(7-5-10)11(14)15/h10H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid?
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154017798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).