tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate

C13H25NO3 — CID 155820839

IUPACtert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCO)C(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(6-7-15)13(4,5)9-14/h10,15H,6-9H2,1-5H3
InChIKeyAQXRKRKAAJHHNH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 155820839) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID155820839
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCO)C(C)(C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(6-7-15)13(4,5)9-14/h10,15H,6-9H2,1-5H3
InChIKeyAQXRKRKAAJHHNH-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-hydroxyethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 82379353
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 170756961
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 4-acetyloxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 155742097
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 5,5-dimethyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
CID 122411571
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate (CID 155820839) is tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCO)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is AQXRKRKAAJHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-8-10(6-7-15)13(4,5)9-14/h10,15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 155820839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).