tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate

C13H25NO3 — CID 67406014

IUPACtert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C(O)N1CCCC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(4,5)10(15)14-8-6-7-9-14/h10,15H,6-9H2,1-5H3
InChIKeyMZQVLAJAMKLHEA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate

tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate (PubChem CID 67406014) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate
PubChem CID67406014
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C(O)N1CCCC1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(4,5)10(15)14-8-6-7-9-14/h10,15H,6-9H2,1-5H3
InChIKeyMZQVLAJAMKLHEA-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate
CID 10540206
tert-butyl (3R)-4-hydroxy-1,3-dimethylpyrrolidine-3-carboxylate
CID 57758681
tert-butyl (3S)-4-hydroxy-1,3-dimethylpyrrolidine-3-carboxylate
CID 57758707
(2S,3S)-3-methoxy-2-methyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 69019104
3-Methoxy-2-methyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 69722682
Tert-butyl 3-(3-hydroxypyrrolidin-1-yl)propanoate
CID 115761093
3-(Hydroxymethyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 138616536
1-(3-Butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 139506115
Ethyl 2-[(dibutylamino)methyl]-3-hydroxypropanoate
CID 139722070
tert-butyl (2S,3S)-2-chloro-3-hydroxy-3-pyrrolidin-1-ylpropanoate
CID 142663030
Ethane;1-ethylpyrrolidine;3-propoxypropanoic acid
CID 162750252
Tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 166535265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate (CID 67406014) is tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate is CC(C)(C)OC(=O)C(C)(C)C(O)N1CCCC1.
What is the InChIKey of tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate?
The InChIKey is MZQVLAJAMKLHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)13(4,5)10(15)14-8-6-7-9-14/h10,15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate?
tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate has a molecular weight of 243.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 67406014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).