2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid

C14H19NO3 — CID 164679177

IUPAC2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid
SMILESCC1(C)C[C@@]2(CC#N)C(=O)CC[C@@H]1C2CC(=O)O
InChIInChI=1S/C14H19NO3/c1-13(2)8-14(5-6-15)10(7-12(17)18)9(13)3-4-11(14)16/h9-10H,3-5,7-8H2,1-2H3,(H,17,18)/t9-,10?,14-/m1/s1
InChIKeyOSOKIKNKDHZABI-KWBIFUEGSA-N
MW249.31 g/mol
LogP2.39
Rot. Bonds3

About 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid

2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid (PubChem CID 164679177) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid
PubChem CID164679177
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid
SMILESCC1(C)C[C@@]2(CC#N)C(=O)CC[C@@H]1C2CC(=O)O
InChIInChI=1S/C14H19NO3/c1-13(2)8-14(5-6-15)10(7-12(17)18)9(13)3-4-11(14)16/h9-10H,3-5,7-8H2,1-2H3,(H,17,18)/t9-,10?,14-/m1/s1
InChIKeyOSOKIKNKDHZABI-KWBIFUEGSA-N
XLogP2.39
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid with MolForge

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Related Compounds

2-[(8R,9R,10S,13S,14S)-13-methyl-3,17-dioxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]acetonitrile
CID 57211179
2-[(2R,4aS,4bS,8S,8aS,10aS)-8-(2-cyanoethyl)-4a-methyl-7-methylidene-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]acetic acid
CID 101249472
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
CID 10035259
1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
CID 85099685
2-[(1S,2S)-2-(hydroxymethyl)-2-methyl-3-methylidenecyclopentyl]acetic acid
CID 7140308
(1S,5S,6S)-6-methyl-2-oxobicyclo[3.1.0]hexane-1-carboxylic acid
CID 90968014
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
2-[3-cyano-6-(4-methoxyphenyl)-3-methyl-2-oxocyclohexyl]acetic acid
CID 70198080
2-[4-(cyanomethyl)cyclohexyl]acetic acid
CID 10749914

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid?
The IUPAC name of 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid (CID 164679177) is 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid is CC1(C)C[C@@]2(CC#N)C(=O)CC[C@@H]1C2CC(=O)O.
What is the InChIKey of 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid?
The InChIKey is OSOKIKNKDHZABI-KWBIFUEGSA-N. The full InChI is InChI=1S/C14H19NO3/c1-13(2)8-14(5-6-15)10(7-12(17)18)9(13)3-4-11(14)16/h9-10H,3-5,7-8H2,1-2H3,(H,17,18)/t9-,10?,14-/m1/s1.
What are the key properties of 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid?
2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-1-(cyanomethyl)-6,6-dimethyl-2-oxo-8-bicyclo[3.2.1]octanyl]acetic acid is sourced from PubChem (CID 164679177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).