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

C16H19NO4S — CID 12698992

IUPAC2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid
SMILESCC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C16H19NO4S/c1-11(18)22-10-13-8-5-9-17(15(13)19)14(16(20)21)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,20,21)
InChIKeyMTJIVKJTNIDUPQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.33
Rot. Bonds5

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

2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid (PubChem CID 12698992) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid
PubChem CID12698992
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid
SMILESCC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O
InChIInChI=1S/C16H19NO4S/c1-11(18)22-10-13-8-5-9-17(15(13)19)14(16(20)21)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,20,21)
InChIKeyMTJIVKJTNIDUPQ-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.33
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]-2-phenylacetic acid?
The IUPAC name of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid (CID 12698992) is 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid is CC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O.
What is the InChIKey of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid?
The InChIKey is MTJIVKJTNIDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-11(18)22-10-13-8-5-9-17(15(13)19)14(16(20)21)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,20,21).
What are the key properties of 2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid?
2-[3-(acetylsulfanylmethyl)-2-oxopiperidin-1-yl]-2-phenylacetic acid has a molecular weight of 321.40 g/mol, XLogP of 2.33, 5 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]-2-phenylacetic acid is sourced from PubChem (CID 12698992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).