5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate

C13H25NO3 — CID 69001504

IUPAC5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)CCCCOC(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)7-4-5-9-17-12(16)14-8-6-11(15)10-14/h11,15H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyDZYIIDKEYAQYRU-LLVKDONJSA-N
MW243.35 g/mol
LogP2.41
Rot. Bonds4

About 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate

5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 69001504) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID69001504
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)CCCCOC(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)7-4-5-9-17-12(16)14-8-6-11(15)10-14/h11,15H,4-10H2,1-3H3/t11-/m1/s1
InChIKeyDZYIIDKEYAQYRU-LLVKDONJSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
1-(3-hydroxypiperidin-1-yl)-5,5-dimethylhexan-1-one
CID 110935763
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 130626651
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
ethane;ethenamine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 157028597
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
2-tert-butyl-7,7-dimethyl-1-morpholin-4-yloctan-1-one;2-tert-butyl-7,7-dimethyl-1-pyrrolidin-1-yloctan-1-one;2-tert-butyl-1-(4-hydroxypiperidin-1-yl)-7,7-dimethyloctan-1-one;2-tert-butyl-1-(3-hydroxypyrrolidin-1-yl)-7,7-dimethyloctan-1-one;oxetan-3-yl 2-tert-butyl-7,7-dimethyloctanoate
CID 162233088
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate (CID 69001504) is 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)CCCCOC(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DZYIIDKEYAQYRU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)7-4-5-9-17-12(16)14-8-6-11(15)10-14/h11,15H,4-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate?
5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 69001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).