1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid

C16H22N2O4S — CID 122002690

IUPAC1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCS(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O4S/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-23(22)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyRSDIRXKEWYAKQM-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.44
Rot. Bonds6

About 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid

1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 122002690) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID122002690
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCS(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H22N2O4S/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-23(22)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyRSDIRXKEWYAKQM-UHFFFAOYSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 122004851
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-[(2-benzylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122002970
1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 113490689
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid (CID 122002690) is 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCS(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is RSDIRXKEWYAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-23(22)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20).
What are the key properties of 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid?
1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).