4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

C14H22N2O3 — CID 97145239

IUPAC4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCC1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@]1(C)O
InChIInChI=1S/C14H22N2O3/c1-12(2)9-16(10-13(12,3)18)11(17)14(8-15)4-6-19-7-5-14/h18H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyZAJBJWFUSQMADC-ZDUSSCGKSA-N
MW266.34 g/mol
LogP0.93
Rot. Bonds1

About 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 97145239) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
PubChem CID97145239
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCC1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@]1(C)O
InChIInChI=1S/C14H22N2O3/c1-12(2)9-16(10-13(12,3)18)11(17)14(8-15)4-6-19-7-5-14/h18H,4-7,9-10H2,1-3H3/t13-/m0/s1
InChIKeyZAJBJWFUSQMADC-ZDUSSCGKSA-N
XLogP0.93
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-dimethylthiomorpholine-4-carbonyl)oxane-4-carbonitrile
CID 115683420
1-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 131208967
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclopentane-1-carbonitrile
CID 102738630
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 102737709
4-(4-cyclopentylpiperazine-1-carbonyl)oxane-4-carbonitrile
CID 62368811
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
CID 154735285
4-(3-morpholin-4-ylpyrrolidine-1-carbonyl)oxane-4-carbonitrile
CID 63516325
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
4-cyano-N-[(1-methylcyclopropyl)methyl]oxane-4-carboxamide
CID 103722107
1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118199294
(3R,4R)-1-(4-cyanooxane-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978573

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (CID 97145239) is 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile is CC1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@]1(C)O.
What is the InChIKey of 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The InChIKey is ZAJBJWFUSQMADC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-12(2)9-16(10-13(12,3)18)11(17)14(8-15)4-6-19-7-5-14/h18H,4-7,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]oxane-4-carbonitrile is sourced from PubChem (CID 97145239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).