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

C9H15NO3S — CID 57315380

IUPAC4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid
SMILESCC(=O)CSC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H15NO3S/c1-7(11)6-14-8-2-4-10(5-3-8)9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyYPHNJFYKSYUJOS-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.45
Rot. Bonds3

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

4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid (PubChem CID 57315380) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid
PubChem CID57315380
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid
SMILESCC(=O)CSC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H15NO3S/c1-7(11)6-14-8-2-4-10(5-3-8)9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKeyYPHNJFYKSYUJOS-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid (CID 57315380) is 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid is CC(=O)CSC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid?
The InChIKey is YPHNJFYKSYUJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(11)6-14-8-2-4-10(5-3-8)9(12)13/h8H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid?
4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopropylsulfanyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 57315380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).