(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid

C11H16F2N2O3 — CID 126623100

IUPAC(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H16F2N2O3/c1-6(2)8(13)4-14-10(16)9-3-7(12)5-15(9)11(17)18/h7,9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,9+/m1/s1
InChIKeySPLITABXAQPGDL-APPZFPTMSA-N
MW262.26 g/mol
LogP1.46
Rot. Bonds3

About (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126623100) has the molecular formula C11H16F2N2O3 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126623100
Molecular FormulaC11H16F2N2O3
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H16F2N2O3/c1-6(2)8(13)4-14-10(16)9-3-7(12)5-15(9)11(17)18/h7,9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,9+/m1/s1
InChIKeySPLITABXAQPGDL-APPZFPTMSA-N
XLogP1.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-N-tert-butylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 18648332
(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 66924255
(S)-Pyrrolidine-2-carboxylic acid ethylamide trifluoroacetate
CID 68600133
(2S)-2-(ethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 69632093
(2S)-N-butylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69967475
4,4-Difluoro-2-(methylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 121434633
2-(2,2,2-Trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
(2S,4R)-4-fluoro-N-[(2R)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126622920
(2S,4R)-4-fluoro-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]pyrrolidine-2-carboxamide
CID 126623038
(2S,4R)-4-fluoro-2-[[(2S)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623347
(2S,4R)-4-fluoro-2-[(3-fluoro-4-methylpent-3-en-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623348
(2S,4R)-4-fluoro-2-[[(2R)-3-fluoro-4-methylpent-3-en-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 126623372

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 126623100) is (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)=C(F)CNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SPLITABXAQPGDL-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16F2N2O3/c1-6(2)8(13)4-14-10(16)9-3-7(12)5-15(9)11(17)18/h7,9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[(2-fluoro-3-methylbut-2-enyl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126623100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).