2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid

C16H21NO5S — CID 166863085

IUPAC2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid
SMILESCS(=O)(=O)C(C#N)C(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H21NO5S/c1-23(21,22)12(8-17)14(20)16-5-10-2-11(6-16)4-15(3-10,9-16)7-13(18)19/h10-12H,2-7,9H2,1H3,(H,18,19)
InChIKeyVGBZTCNPOMLUMD-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.55
Rot. Bonds5

About 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid

2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid (PubChem CID 166863085) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid
PubChem CID166863085
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid
SMILESCS(=O)(=O)C(C#N)C(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2
InChIInChI=1S/C16H21NO5S/c1-23(21,22)12(8-17)14(20)16-5-10-2-11(6-16)4-15(3-10,9-16)7-13(18)19/h10-12H,2-7,9H2,1H3,(H,18,19)
InChIKeyVGBZTCNPOMLUMD-UHFFFAOYSA-N
XLogP1.55
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
(5R,7S)-3-(methylsulfonyloxymethyl)adamantane-1-carboxylic acid
CID 170309771
3-ethyladamantane-1-carbonyl chloride
CID 15048836
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
3,5-dimethyladamantane-1-carboxylic acid;3-ethyladamantane-1-carboxylic acid
CID 159939925
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
3-acetyladamantane-1-carbonitrile
CID 15744497
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid (CID 166863085) is 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid is CS(=O)(=O)C(C#N)C(=O)C12CC3CC(CC(CC(=O)O)(C3)C1)C2.
What is the InChIKey of 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid?
The InChIKey is VGBZTCNPOMLUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23(21,22)12(8-17)14(20)16-5-10-2-11(6-16)4-15(3-10,9-16)7-13(18)19/h10-12H,2-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid?
2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid has a molecular weight of 339.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyano-2-methylsulfonylacetyl)-1-adamantyl]acetic acid is sourced from PubChem (CID 166863085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).