1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid

C15H29NO4S — CID 106727522

IUPAC1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H29NO4S/c1-5-6-15(13(17)18)7-9-16(10-8-15)11-12-21(19,20)14(2,3)4/h5-12H2,1-4H3,(H,17,18)
InChIKeyLZLXJDQCXHOFJI-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.17
Rot. Bonds6

About 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid

1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 106727522) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID106727522
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Name1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H29NO4S/c1-5-6-15(13(17)18)7-9-16(10-8-15)11-12-21(19,20)14(2,3)4/h5-12H2,1-4H3,(H,17,18)
InChIKeyLZLXJDQCXHOFJI-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propyl-1-(3,3,3-trifluoropropyl)piperidine-4-carboxylic acid
CID 64566328
1-(2-methylprop-2-enyl)-4-propylpiperidine-4-carboxylic acid
CID 63126976
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-(3-amino-2-methyl-3-oxopropyl)-4-propylpiperidine-4-carboxylic acid
CID 63126829
1-(tert-butylcarbamoyl)-4-propylpiperidine-4-carboxylic acid
CID 63125699
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397
1-(2-tert-butylsulfonylethyl)-4-methylpiperidine-4-carboximidamide
CID 107162078
1-[2-(2-methylpropylamino)-2-oxoethyl]-4-propylpiperidine-4-carboxylic acid
CID 63126933
1-[2-oxo-2-(propylamino)ethyl]-4-propylpiperidine-4-carboxylic acid
CID 63126994
1-(5-cyano-5-methylhexyl)-3-propylpyrrolidine-3-carboxylic acid
CID 106713211

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid (CID 106727522) is 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(CCS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is LZLXJDQCXHOFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-5-6-15(13(17)18)7-9-16(10-8-15)11-12-21(19,20)14(2,3)4/h5-12H2,1-4H3,(H,17,18).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid?
1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 319.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106727522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).