tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate

C13H23NO3 — CID 90244791

IUPACtert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h10-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeySMJILIJYEYPBKN-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate (PubChem CID 90244791) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
PubChem CID90244791
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h10-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeySMJILIJYEYPBKN-QWRGUYRKSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
CID 18665884
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
(2S,4S)-4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 142268518
tert-butyl 2-acetyl-5-hydroxypiperidine-1-carboxylate
CID 160765537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate (CID 90244791) is tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate is CC[C@H]1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is SMJILIJYEYPBKN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h10-11H,6-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90244791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).