1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione

C10H14FNO3 — CID 58084187

IUPAC1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione
SMILESCC(=O)CC(=O)CN1C[C@@H](CF)CC1=O
InChIInChI=1S/C10H14FNO3/c1-7(13)2-9(14)6-12-5-8(4-11)3-10(12)15/h8H,2-6H2,1H3/t8-/m1/s1
InChIKeyPZHKCOXDKNRICV-MRVPVSSYSA-N
MW215.22 g/mol
LogP0.35
Rot. Bonds5

About 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione

1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione (PubChem CID 58084187) has the molecular formula C10H14FNO3 and a molecular weight of 215.22 g/mol. Its IUPAC name is 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione
PubChem CID58084187
Molecular FormulaC10H14FNO3
Molecular Weight215.22 g/mol
Exact Mass215.10
IUPAC Name1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione
SMILESCC(=O)CC(=O)CN1C[C@@H](CF)CC1=O
InChIInChI=1S/C10H14FNO3/c1-7(13)2-9(14)6-12-5-8(4-11)3-10(12)15/h8H,2-6H2,1H3/t8-/m1/s1
InChIKeyPZHKCOXDKNRICV-MRVPVSSYSA-N
XLogP0.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione?
The IUPAC name of 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione (CID 58084187) is 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione.
What is the SMILES notation for 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione?
The canonical SMILES for 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione is CC(=O)CC(=O)CN1C[C@@H](CF)CC1=O.
What is the InChIKey of 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione?
The InChIKey is PZHKCOXDKNRICV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14FNO3/c1-7(13)2-9(14)6-12-5-8(4-11)3-10(12)15/h8H,2-6H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione?
1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione has a molecular weight of 215.22 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(fluoromethyl)-2-oxopyrrolidin-1-yl]pentane-2,4-dione is sourced from PubChem (CID 58084187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).