(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid

C11H15F4N3O4 — CID 126624135

IUPAC(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(CCCC(F)(F)F)NNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H15F4N3O4/c12-6-4-7(18(5-6)10(21)22)9(20)17-16-8(19)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1
InChIKeyGXTXOWWUMPWDPO-RQJHMYQMSA-N
MW329.25 g/mol
LogP0.96
Rot. Bonds4

About (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126624135) has the molecular formula C11H15F4N3O4 and a molecular weight of 329.25 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126624135
Molecular FormulaC11H15F4N3O4
Molecular Weight329.25 g/mol
Exact Mass329.10
IUPAC Name(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(CCCC(F)(F)F)NNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C11H15F4N3O4/c12-6-4-7(18(5-6)10(21)22)9(20)17-16-8(19)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1
InChIKeyGXTXOWWUMPWDPO-RQJHMYQMSA-N
XLogP0.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid (CID 126624135) is (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(CCCC(F)(F)F)NNC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GXTXOWWUMPWDPO-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H15F4N3O4/c12-6-4-7(18(5-6)10(21)22)9(20)17-16-8(19)2-1-3-11(13,14)15/h6-7H,1-5H2,(H,16,19)(H,17,20)(H,21,22)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 329.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-2-[(5,5,5-trifluoropentanoylamino)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126624135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).