(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile

C13H22N2O2 — CID 158172774

IUPAC(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)N(C(=O)CCC(C)(C)CO)C1
InChIInChI=1S/C13H22N2O2/c1-10-6-11(7-14)15(8-10)12(17)4-5-13(2,3)9-16/h10-11,16H,4-6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyFXQQKZUOZRBQDC-QWRGUYRKSA-N
MW238.33 g/mol
LogP1.55
Rot. Bonds4

About (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile

(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile (PubChem CID 158172774) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile
PubChem CID158172774
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)N(C(=O)CCC(C)(C)CO)C1
InChIInChI=1S/C13H22N2O2/c1-10-6-11(7-14)15(8-10)12(17)4-5-13(2,3)9-16/h10-11,16H,4-6,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyFXQQKZUOZRBQDC-QWRGUYRKSA-N
XLogP1.55
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[3-(naphthalen-1-ylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 166487792
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
CID 23461500
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-5-methoxy-N-methylpyridine-2-carboxamide
CID 167075779
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methyl-1-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 167075325
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
CID 25198036
1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
CID 23461534
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate
CID 144656668
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-6-fluoro-N-methylnaphthalene-2-carboxamide
CID 167075820
4-chloro-N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-difluoro-N-methylbenzamide
CID 167075509

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile (CID 158172774) is (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile is C[C@H]1C[C@@H](C#N)N(C(=O)CCC(C)(C)CO)C1.
What is the InChIKey of (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is FXQQKZUOZRBQDC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10-6-11(7-14)15(8-10)12(17)4-5-13(2,3)9-16/h10-11,16H,4-6,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile?
(2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(5-hydroxy-4,4-dimethylpentanoyl)-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 158172774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).