(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde

C5H8FNO — CID 141430830

IUPAC(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C5H8FNO/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2H2/t4-,5-/m0/s1
InChIKeyZLQXDEFJHFTQHV-WHFBIAKZSA-N
MW117.12 g/mol
LogP-0.26
Rot. Bonds1

About (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde

(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde (PubChem CID 141430830) has the molecular formula C5H8FNO and a molecular weight of 117.12 g/mol. Its IUPAC name is (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde
PubChem CID141430830
Molecular FormulaC5H8FNO
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde
SMILESO=C[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C5H8FNO/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2H2/t4-,5-/m0/s1
InChIKeyZLQXDEFJHFTQHV-WHFBIAKZSA-N
XLogP-0.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Fluoromethyl)pyrrolidine-3-carbaldehyde
CID 88894890
3-Fluoropyrrolidine-3-carbaldehyde
CID 89379154
Pyrrolidine-3-carbonyl fluoride
CID 143563092
3-(Trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 165912318
2-Fluoro-2-pyrrolidin-3-ylacetaldehyde
CID 105427580
4-(Trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 166145494
Pyrrolidine-3-carbaldehyde
CID 11521070
Pyrrolidine-3-carbaldehyde hydrochloride
CID 66569488
(3R)-pyrrolidine-3-carbaldehyde
CID 86329550
(3S)-pyrrolidine-3-carbaldehyde
CID 86329552
Pyrrolidine-3-carbaldehyde;dihydrochloride
CID 87762424
2-Aminopyrrolidine-3-carbaldehyde
CID 88583935

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde?
The IUPAC name of (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde (CID 141430830) is (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde is O=C[C@@H]1CNC[C@@H]1F.
What is the InChIKey of (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde?
The InChIKey is ZLQXDEFJHFTQHV-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H8FNO/c6-5-2-7-1-4(5)3-8/h3-5,7H,1-2H2/t4-,5-/m0/s1.
What are the key properties of (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde?
(3S,4R)-4-fluoropyrrolidine-3-carbaldehyde has a molecular weight of 117.12 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-fluoropyrrolidine-3-carbaldehyde is sourced from PubChem (CID 141430830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).