1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone

C12H21NO2S — CID 143025399

IUPAC1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1C[C@@H](SC(C)(C)C)CN1C(C)=O
InChIInChI=1S/C12H21NO2S/c1-8(14)11-6-10(16-12(3,4)5)7-13(11)9(2)15/h10-11H,6-7H2,1-5H3/t10-,11?/m1/s1
InChIKeyNUJIWFJBKYKWKR-NFJWQWPMSA-N
MW243.37 g/mol
LogP2.10
Rot. Bonds2

About 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone

1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone (PubChem CID 143025399) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone
PubChem CID143025399
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone
SMILESCC(=O)C1C[C@@H](SC(C)(C)C)CN1C(C)=O
InChIInChI=1S/C12H21NO2S/c1-8(14)11-6-10(16-12(3,4)5)7-13(11)9(2)15/h10-11H,6-7H2,1-5H3/t10-,11?/m1/s1
InChIKeyNUJIWFJBKYKWKR-NFJWQWPMSA-N
XLogP2.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038
1-[(2R,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]ethanone
CID 58595355
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
5-[[(2S,4S)-1-acetyl-4-acetylsulfanylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 22986075
1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)ethanone
CID 20660431
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
CID 121299771
1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
CID 142269029
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxamide
CID 45116064
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone (CID 143025399) is 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone is CC(=O)C1C[C@@H](SC(C)(C)C)CN1C(C)=O.
What is the InChIKey of 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone?
The InChIKey is NUJIWFJBKYKWKR-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-8(14)11-6-10(16-12(3,4)5)7-13(11)9(2)15/h10-11H,6-7H2,1-5H3/t10-,11?/m1/s1.
What are the key properties of 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone?
1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone has a molecular weight of 243.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-acetyl-4-tert-butylsulfanylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 143025399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).