1-propylsulfonylpiperidine-3-carboxylic acid

C9H17NO4S — CID 4047206

IUPAC1-propylsulfonylpiperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-6-15(13,14)10-5-3-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyNCPDZJFHRBPXLI-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds4

About 1-propylsulfonylpiperidine-3-carboxylic acid

1-propylsulfonylpiperidine-3-carboxylic acid (PubChem CID 4047206) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-propylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propylsulfonylpiperidine-3-carboxylic acid
PubChem CID4047206
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-propylsulfonylpiperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-6-15(13,14)10-5-3-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyNCPDZJFHRBPXLI-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-methanesulfonylpiperidine-3-carboxylic acid
CID 7174626
1-(Ethanesulfonyl)piperidine-3-carboxylic acid
CID 3614991
1-Methanesulfonylpiperidine-3-carboxylic acid
CID 3623812
Ethyl 1-(methylsulfonyl)piperidine-3-carboxylate
CID 2904551
ethyl (3S)-1-(methanesulfonyl)piperidine-3-carboxylate
CID 670302
(2S,3R)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 138979823
1-(Cyclopropylsulfonyl)piperidine-3-carboxylic acid
CID 45496794
(2S)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438801
2-(1-Cyclopropylsulfonylpiperidin-4-yl)-2-fluoroacetic acid
CID 121438936
1-(Difluoromethylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 176957026
(1-Methanesulfonyl-piperidin-4-yl)-acetic acid
CID 28280442
(3R)-1-(difluoromethylsulfonyl)piperidine-3-carboxylic acid
CID 28606760

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-propylsulfonylpiperidine-3-carboxylic acid (CID 4047206) is 1-propylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-propylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-propylsulfonylpiperidine-3-carboxylic acid is CCCS(=O)(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-propylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is NCPDZJFHRBPXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-6-15(13,14)10-5-3-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 1-propylsulfonylpiperidine-3-carboxylic acid?
1-propylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 4047206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).