2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate

C14H14NO4S- — CID 6922257

IUPAC2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
SMILESCC(C)N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)/p-1/t11-/m1/s1
InChIKeyMRIQQRXUKPABAK-LLVKDONJSA-M
MW292.34 g/mol
LogP0.68
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate

2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 6922257) has the molecular formula C14H14NO4S- and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
PubChem CID6922257
Molecular FormulaC14H14NO4S-
Molecular Weight292.34 g/mol
Exact Mass292.06
IUPAC Name2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
SMILESCC(C)N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)/p-1/t11-/m1/s1
InChIKeyMRIQQRXUKPABAK-LLVKDONJSA-M
XLogP0.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 6923602
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7060641
2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79554705
3-[(3-methyl-2-oxobutyl)disulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 130352569

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate (CID 6922257) is 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate is CC(C)N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is MRIQQRXUKPABAK-LLVKDONJSA-M. The full InChI is InChI=1S/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)/p-1/t11-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate?
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 292.34 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 6922257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).