4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile

C16H26N2O2 — CID 129491820

IUPAC4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C16H26N2O2/c1-16(2,11-17)10-15(20)18-9-5-7-13(18)12-6-3-4-8-14(12)19/h12-14,19H,3-10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyNTIRWMCVZGWYKN-BFHYXJOUSA-N
MW278.40 g/mol
LogP2.47
Rot. Bonds3

About 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile

4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile (PubChem CID 129491820) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
PubChem CID129491820
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile
SMILESCC(C)(C#N)CC(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C16H26N2O2/c1-16(2,11-17)10-15(20)18-9-5-7-13(18)12-6-3-4-8-14(12)19/h12-14,19H,3-10H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyNTIRWMCVZGWYKN-BFHYXJOUSA-N
XLogP2.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile with MolForge

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Related Compounds

3,3,3-trifluoro-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546605
2-hydroxy-1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 129449015
1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
N-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129491191
1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]octan-1-one
CID 79539770
3-ethoxy-1-[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]propan-1-one
CID 79546527
4-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 114340274
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 79545002
2-ethoxy-1-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]ethanone
CID 79544158
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
N-tert-butyl-2-(2-hydroxycyclohexyl)piperidine-1-carboxamide
CID 79552874
1-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112603247

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile (CID 129491820) is 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile is CC(C)(C#N)CC(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
The InChIKey is NTIRWMCVZGWYKN-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,11-17)10-15(20)18-9-5-7-13(18)12-6-3-4-8-14(12)19/h12-14,19H,3-10H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile?
4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile has a molecular weight of 278.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2,2-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 129491820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).