(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid

C13H23NO3S — CID 119173766

IUPAC(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESCCCCSC(C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-3-4-8-18-10(2)12(15)14-7-5-6-11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQKYSAJCBAWZTIS-DTIOYNMSSA-N
MW273.40 g/mol
LogP2.23
Rot. Bonds6

About (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid

(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 119173766) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
PubChem CID119173766
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESCCCCSC(C)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-3-4-8-18-10(2)12(15)14-7-5-6-11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyQKYSAJCBAWZTIS-DTIOYNMSSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 134037918
N-(2-aminoethyl)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxamide
CID 119480340
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
(2S)-2-butylsulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 95662681
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 81126040
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
(3S)-1-[2-(aminomethyl)pentanoyl]piperidine-3-carboxylic acid
CID 81126128

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid (CID 119173766) is (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid is CCCCSC(C)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is QKYSAJCBAWZTIS-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-4-8-18-10(2)12(15)14-7-5-6-11(9-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119173766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).