(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid

C8H10FNO5 — CID 91287750

IUPAC(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=CCC1(C(=O)O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C8H10FNO5/c9-5-3-8(1-2-11,6(12)13)10(4-5)7(14)15/h2,5H,1,3-4H2,(H,12,13)(H,14,15)/t5-,8?/m0/s1
InChIKeyJEMDRKYNVCCPHQ-NTFOPCPOSA-N
MW219.17 g/mol
LogP0.12
Rot. Bonds3

About (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid

(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 91287750) has the molecular formula C8H10FNO5 and a molecular weight of 219.17 g/mol. Its IUPAC name is (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid
PubChem CID91287750
Molecular FormulaC8H10FNO5
Molecular Weight219.17 g/mol
Exact Mass219.05
IUPAC Name(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid
SMILESO=CCC1(C(=O)O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C8H10FNO5/c9-5-3-8(1-2-11,6(12)13)10(4-5)7(14)15/h2,5H,1,3-4H2,(H,12,13)(H,14,15)/t5-,8?/m0/s1
InChIKeyJEMDRKYNVCCPHQ-NTFOPCPOSA-N
XLogP0.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 175894497
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 174165287
(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 67000428
(2R,4R)-2-ethyl-4-methoxypyrrolidine-1,2-dicarboxylic acid
CID 90904982
(2R,6S)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 170356971
(4R)-2-but-2-enyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 151301530
(2R,8R)-2-fluoro-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 170356923
ethane;[(2S,4R)-2-ethyl-4-fluoro-1-methylpyrrolidin-2-yl]methanol
CID 177009844
(2R,6R,8S)-2-fluoro-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 170357066
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylic acid
CID 67123094
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
(1R,4R)-4-formyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 174190714

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid (CID 91287750) is (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid is O=CCC1(C(=O)O)C[C@H](F)CN1C(=O)O.
What is the InChIKey of (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JEMDRKYNVCCPHQ-NTFOPCPOSA-N. The full InChI is InChI=1S/C8H10FNO5/c9-5-3-8(1-2-11,6(12)13)10(4-5)7(14)15/h2,5H,1,3-4H2,(H,12,13)(H,14,15)/t5-,8?/m0/s1.
What are the key properties of (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid?
(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 219.17 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91287750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).