(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde

C14H16FNO2 — CID 18646960

IUPAC(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C(=O)C[C@H](c2ccc(F)cc2)[C@@H]1C=O
InChIInChI=1S/C14H16FNO2/c1-9(2)16-13(8-17)12(7-14(16)18)10-3-5-11(15)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3/t12-,13+/m1/s1
InChIKeyRXTVWRBTZBMMCG-OLZOCXBDSA-N
MW249.28 g/mol
LogP2.12
Rot. Bonds3

About (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde

(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 18646960) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID18646960
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C(=O)C[C@H](c2ccc(F)cc2)[C@@H]1C=O
InChIInChI=1S/C14H16FNO2/c1-9(2)16-13(8-17)12(7-14(16)18)10-3-5-11(15)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3/t12-,13+/m1/s1
InChIKeyRXTVWRBTZBMMCG-OLZOCXBDSA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.12
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 (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde (CID 18646960) is (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde is CC(C)N1C(=O)C[C@H](c2ccc(F)cc2)[C@@H]1C=O.
What is the InChIKey of (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is RXTVWRBTZBMMCG-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9(2)16-13(8-17)12(7-14(16)18)10-3-5-11(15)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde?
(2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 249.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 18646960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).