4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid

C10H17NO3S — CID 87917137

IUPAC4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
SMILESCC(=O)SCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-8(12)15-7-4-9-2-5-11(6-3-9)10(13)14/h9H,2-7H2,1H3,(H,13,14)
InChIKeyHTNKDENAKLQERO-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.05
Rot. Bonds3

About 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid

4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid (PubChem CID 87917137) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
PubChem CID87917137
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid
SMILESCC(=O)SCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO3S/c1-8(12)15-7-4-9-2-5-11(6-3-9)10(13)14/h9H,2-7H2,1H3,(H,13,14)
InChIKeyHTNKDENAKLQERO-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
4-(propan-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 66803087
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
4-acetylpiperidine-1-carboxylic acid
CID 22135578
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
4-(2-aminopropyl)piperidine-1-carboxylic acid;hydrochloride
CID 137373042

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid (CID 87917137) is 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid is CC(=O)SCCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid?
The InChIKey is HTNKDENAKLQERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8(12)15-7-4-9-2-5-11(6-3-9)10(13)14/h9H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid?
4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylsulfanylethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87917137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).