2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid

C9H14N2O4S — CID 79608157

IUPAC2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
SMILESN#CCS(=O)(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C9H14N2O4S/c10-3-6-16(14,15)11-4-1-8(2-5-11)7-9(12)13/h8H,1-2,4-7H2,(H,12,13)
InChIKeyYYRCWQATAJGCLS-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.03
Rot. Bonds4

About 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid

2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid (PubChem CID 79608157) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
PubChem CID79608157
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid
SMILESN#CCS(=O)(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C9H14N2O4S/c10-3-6-16(14,15)11-4-1-8(2-5-11)7-9(12)13/h8H,1-2,4-7H2,(H,12,13)
InChIKeyYYRCWQATAJGCLS-UHFFFAOYSA-N
XLogP0.03
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(cyanomethylsulfonyl)piperidin-4-yl]methyl]acetamide
CID 103850354
2-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]acetic acid
CID 79608808
2-(1-cyclopropylsulfonylpiperidin-4-yl)acetic acid
CID 79608513
2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
CID 130871080
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
2-[1-(2-ethoxy-2-oxoethyl)sulfonylpiperidin-4-yl]acetic acid
CID 79609171
2-[4-(cyanomethyl)cyclohexyl]acetic acid
CID 10749914
2-(4-formylpiperazin-1-yl)sulfonylacetonitrile
CID 130652130
CID 89058382
CID 89058382
2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
CID 130758441
2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
CID 55219205

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid (CID 79608157) is 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid is N#CCS(=O)(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid?
The InChIKey is YYRCWQATAJGCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c10-3-6-16(14,15)11-4-1-8(2-5-11)7-9(12)13/h8H,1-2,4-7H2,(H,12,13).
What are the key properties of 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid?
2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid has a molecular weight of 246.29 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethylsulfonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).