2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid

C12H22N2O3S — CID 113472935

IUPAC2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
SMILESCSCC(C)NC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)13-12(17)14-5-3-4-10(7-14)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHODHZTMLXATOAN-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid

2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid (PubChem CID 113472935) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
PubChem CID113472935
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
SMILESCSCC(C)NC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-9(8-18-2)13-12(17)14-5-3-4-10(7-14)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyHODHZTMLXATOAN-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824
(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104863169
2-[1-(1-cyclopropylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691352
3-(hydroxymethyl)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 111444197
2-[1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 63292234
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-[1-(1-ethylsulfanylpropan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
CID 113499280
3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 114116892
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 106389432
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
2-[1-(cyclohexylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690079

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid (CID 113472935) is 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid is CSCC(C)NC(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid?
The InChIKey is HODHZTMLXATOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(8-18-2)13-12(17)14-5-3-4-10(7-14)6-11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid?
2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 113472935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).