4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde

C9H16FNO4 — CID 167250501

IUPAC4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde
SMILESCCCC1(C(O)(O)O)CC(F)CN1C=O
InChIInChI=1S/C9H16FNO4/c1-2-3-8(9(13,14)15)4-7(10)5-11(8)6-12/h6-7,13-15H,2-5H2,1H3
InChIKeyAGDBIFANNJQUPX-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.64
Rot. Bonds4

About 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde

4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde (PubChem CID 167250501) has the molecular formula C9H16FNO4 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde
PubChem CID167250501
Molecular FormulaC9H16FNO4
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde
SMILESCCCC1(C(O)(O)O)CC(F)CN1C=O
InChIInChI=1S/C9H16FNO4/c1-2-3-8(9(13,14)15)4-7(10)5-11(8)6-12/h6-7,13-15H,2-5H2,1H3
InChIKeyAGDBIFANNJQUPX-UHFFFAOYSA-N
XLogP-0.64
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde (CID 167250501) is 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde is CCCC1(C(O)(O)O)CC(F)CN1C=O.
What is the InChIKey of 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde?
The InChIKey is AGDBIFANNJQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4/c1-2-3-8(9(13,14)15)4-7(10)5-11(8)6-12/h6-7,13-15H,2-5H2,1H3.
What are the key properties of 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde?
4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde has a molecular weight of 221.23 g/mol, XLogP of -0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-propyl-2-(trihydroxymethyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 167250501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).