tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate

C13H25NO3 — CID 56777183

IUPACtert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1
InChIInChI=1S/C13H25NO3/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6/h9-10,14H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyYXZJRETWUVFEFX-ZJUUUORDSA-N
MW243.35 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate

tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate (PubChem CID 56777183) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
PubChem CID56777183
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1
InChIInChI=1S/C13H25NO3/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6/h9-10,14H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyYXZJRETWUVFEFX-ZJUUUORDSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 44629909
L-Proline, ethyl ester
CID 79888
Ethyl pyrrolidine-2-carboxylate
CID 550673
tert-Butyl L-prolinate hydrochloride
CID 6453107
L-Proline 1,1-dimethylethyl ester
CID 6453108
H-D-Pro-otbu
CID 6931635
(2S,4S)-4-butan-2-yloxypyrrolidine-2-carboxylic acid
CID 54582775
4-Hydroxy-L-proline methyl ester hydrochloride
CID 11435319
tert-butyl L-prolinate
CID 102884
(4R)-4-(1,1-Dimethylethoxy)-L-proline
CID 7408289
ethyl (2R)-pyrrolidine-2-carboxylate
CID 11499235
(2S,4R)-4-methoxypyrrolidine-2-carboxylic acid
CID 12849451

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate (CID 56777183) is tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1.
What is the InChIKey of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate?
The InChIKey is YXZJRETWUVFEFX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)16-9-7-10(14-8-9)11(15)17-13(4,5)6/h9-10,14H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 56777183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).