tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate

C11H21NO2 — CID 70085828

IUPACtert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
SMILESCC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H21NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h8-9,12H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyIOENPAZNDSXXRS-IUCAKERBSA-N
MW199.29 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate

tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate (PubChem CID 70085828) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
PubChem CID70085828
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
SMILESCC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C11H21NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h8-9,12H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyIOENPAZNDSXXRS-IUCAKERBSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
CID 69353701
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
CID 167731308
tert-butyl N-[(5-ethylpyrrolidin-2-yl)methyl]-N-methylcarbamate
CID 174176634
tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
CID 10402040
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
CID 72714047
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469091
ethyl 5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 123893678
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate (CID 70085828) is tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate is CC[C@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate?
The InChIKey is IOENPAZNDSXXRS-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-8-6-7-9(12-8)10(13)14-11(2,3)4/h8-9,12H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate?
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate has a molecular weight of 199.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70085828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).