1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid

C14H27NO4S — CID 65097732

IUPAC1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CCCS(=O)(=O)CC)C1
InChIInChI=1S/C14H27NO4S/c1-3-7-14(13(16)17)8-5-9-15(12-14)10-6-11-20(18,19)4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyQKKHUAKDFGXXBZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.78
Rot. Bonds8

About 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid

1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 65097732) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID65097732
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(CCCS(=O)(=O)CC)C1
InChIInChI=1S/C14H27NO4S/c1-3-7-14(13(16)17)8-5-9-15(12-14)10-6-11-20(18,19)4-2/h3-12H2,1-2H3,(H,16,17)
InChIKeyQKKHUAKDFGXXBZ-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-(4-cyano-4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 65254707
3-ethyl-1-nonylpiperidine-3-carboxylic acid
CID 63137490
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63141204
1-(cyclohexylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 63140989
1-(3-ethylsulfonylpropyl)-3-methylpiperidin-3-ol
CID 115873963
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140844
1-[4-(methylamino)-4-oxobutyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63889960
1-hept-6-enyl-3-propylpyrrolidine-3-carboxylic acid
CID 107007842

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid (CID 65097732) is 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(CCCS(=O)(=O)CC)C1.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is QKKHUAKDFGXXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-3-7-14(13(16)17)8-5-9-15(12-14)10-6-11-20(18,19)4-2/h3-12H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid?
1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 305.44 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).