2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid

C13H21NO4S — CID 12698991

IUPAC2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O
InChIInChI=1S/C13H21NO4S/c1-3-5-11(13(17)18)14-7-4-6-10(12(14)16)8-19-9(2)15/h10-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyRBNFVCNVJJKGEX-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.76
Rot. Bonds6

About 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid

2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid (PubChem CID 12698991) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid
PubChem CID12698991
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O
InChIInChI=1S/C13H21NO4S/c1-3-5-11(13(17)18)14-7-4-6-10(12(14)16)8-19-9(2)15/h10-11H,3-8H2,1-2H3,(H,17,18)
InChIKeyRBNFVCNVJJKGEX-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid?
The IUPAC name of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid (CID 12698991) is 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid.
What is the SMILES notation for 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid?
The canonical SMILES for 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid is CCCC(C(=O)O)N1CCCC(CSC(C)=O)C1=O.
What is the InChIKey of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid?
The InChIKey is RBNFVCNVJJKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-3-5-11(13(17)18)14-7-4-6-10(12(14)16)8-19-9(2)15/h10-11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid?
2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid has a molecular weight of 287.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]pentanoic acid is sourced from PubChem (CID 12698991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).