tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate

C12H21NO3S — CID 168707725

IUPACtert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
SMILESCC[C@H](C(=O)OC(C)(C)C)N1CC(S)CC1=O
InChIInChI=1S/C12H21NO3S/c1-5-9(11(15)16-12(2,3)4)13-7-8(17)6-10(13)14/h8-9,17H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeySRRNQPIHQKVDST-YGPZHTELSA-N
MW259.37 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate

tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate (PubChem CID 168707725) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
PubChem CID168707725
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
SMILESCC[C@H](C(=O)OC(C)(C)C)N1CC(S)CC1=O
InChIInChI=1S/C12H21NO3S/c1-5-9(11(15)16-12(2,3)4)13-7-8(17)6-10(13)14/h8-9,17H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeySRRNQPIHQKVDST-YGPZHTELSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
CID 59256860
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
CID 22387022
tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate
CID 23531083
tert-butyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanoate
CID 168658834
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707686
(2S,3S)-3-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707525
ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
CID 23545594
1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-sulfanylpyrrolidin-2-one
CID 168707526
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate?
The IUPAC name of tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate (CID 168707725) is tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate.
What is the SMILES notation for tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate?
The canonical SMILES for tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate is CC[C@H](C(=O)OC(C)(C)C)N1CC(S)CC1=O.
What is the InChIKey of tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate?
The InChIKey is SRRNQPIHQKVDST-YGPZHTELSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-5-9(11(15)16-12(2,3)4)13-7-8(17)6-10(13)14/h8-9,17H,5-7H2,1-4H3/t8?,9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate?
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate has a molecular weight of 259.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate is sourced from PubChem (CID 168707725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).