(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde

C8H12FNO2 — CID 88569339

IUPAC(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1C=O
InChIInChI=1S/C8H12FNO2/c1-2-8(12)10-4-6(9)3-7(10)5-11/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyBYFWOPSMQJVPFA-BQBZGAKWSA-N
MW173.19 g/mol
LogP0.53
Rot. Bonds2

About (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde

(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde (PubChem CID 88569339) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde
PubChem CID88569339
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1C=O
InChIInChI=1S/C8H12FNO2/c1-2-8(12)10-4-6(9)3-7(10)5-11/h5-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyBYFWOPSMQJVPFA-BQBZGAKWSA-N
XLogP0.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde (CID 88569339) is (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde is CCC(=O)N1C[C@@H](F)C[C@H]1C=O.
What is the InChIKey of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde?
The InChIKey is BYFWOPSMQJVPFA-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-2-8(12)10-4-6(9)3-7(10)5-11/h5-7H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde?
(2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde has a molecular weight of 173.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-propanoylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 88569339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).