2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid

C13H20N2O3S — CID 106431237

IUPAC2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
SMILESC#CCSCCNC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H20N2O3S/c1-2-7-19-8-5-14-13(18)15-6-3-4-11(10-15)9-12(16)17/h1,11H,3-10H2,(H,14,18)(H,16,17)
InChIKeyOBEHDCQRWFVRMI-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.25
Rot. Bonds6

About 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid

2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid (PubChem CID 106431237) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
PubChem CID106431237
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
SMILESC#CCSCCNC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H20N2O3S/c1-2-7-19-8-5-14-13(18)15-6-3-4-11(10-15)9-12(16)17/h1,11H,3-10H2,(H,14,18)(H,16,17)
InChIKeyOBEHDCQRWFVRMI-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 114187992
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-[1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 83113670
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
CID 115521318
2-[1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 62978191
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 106431600
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 63244628
2-[1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 106295133
2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 114116892
2-[1-(cyclohexylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690079
2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-3-yl]acetic acid
CID 62677015
N-(2-methoxyethyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505607

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid (CID 106431237) is 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid is C#CCSCCNC(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid?
The InChIKey is OBEHDCQRWFVRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-7-19-8-5-14-13(18)15-6-3-4-11(10-15)9-12(16)17/h1,11H,3-10H2,(H,14,18)(H,16,17).
What are the key properties of 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid?
2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 106431237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).