(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid

C11H20N2O3S — CID 104861473

IUPAC(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSC(C)CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-8(17-2)6-12-11(16)13-5-3-4-9(7-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyXJWUZXUERSSTSY-GKAPJAKFSA-N
MW260.36 g/mol
LogP1.24
Rot. Bonds4

About (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid

(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 104861473) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID104861473
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
SMILESCSC(C)CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O3S/c1-8(17-2)6-12-11(16)13-5-3-4-9(7-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyXJWUZXUERSSTSY-GKAPJAKFSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Propan-2-yl)carbamoyl)piperidine-3-carboxylic acid
CID 42952304
3-Methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106431414
4-Methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 106431579
(3S)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106431649
3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106431677
2-[1-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]piperidin-4-yl]acetic acid
CID 106431738
(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 106431739
2-Methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 114188092
1-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 114188101
1-(4-Fluorobutylcarbamoyl)piperidine-3-carboxylic acid
CID 121654334
1-(3,3-Difluorobutylcarbamoyl)piperidine-3-carboxylic acid
CID 121816181
1-[2-(2,2,2-Trifluoroethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122008631

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid (CID 104861473) is (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid is CSC(C)CNC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is XJWUZXUERSSTSY-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(17-2)6-12-11(16)13-5-3-4-9(7-13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 104861473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).