4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid

C10H17NO4S — CID 66981341

IUPAC4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(SC)CCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO4S/c1-3-15-8(12)10(16-2)4-6-11(7-5-10)9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyJPJOLGXVOVMSHU-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.43
Rot. Bonds3

About 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid

4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid (PubChem CID 66981341) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid
PubChem CID66981341
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(SC)CCN(C(=O)O)CC1
InChIInChI=1S/C10H17NO4S/c1-3-15-8(12)10(16-2)4-6-11(7-5-10)9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyJPJOLGXVOVMSHU-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid (CID 66981341) is 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid is CCOC(=O)C1(SC)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid?
The InChIKey is JPJOLGXVOVMSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-15-8(12)10(16-2)4-6-11(7-5-10)9(13)14/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-methylsulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66981341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).