(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde

C9H16FNO — CID 137409518

IUPAC(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C[C@](C)(F)C[C@H]1C=O
InChIInChI=1S/C9H16FNO/c1-7(2)11-6-9(3,10)4-8(11)5-12/h5,7-8H,4,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyDFVVOGBAAHHJPL-DTWKUNHWSA-N
MW173.23 g/mol
LogP1.40
Rot. Bonds2

About (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde

(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 137409518) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID137409518
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)N1C[C@](C)(F)C[C@H]1C=O
InChIInChI=1S/C9H16FNO/c1-7(2)11-6-9(3,10)4-8(11)5-12/h5,7-8H,4,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyDFVVOGBAAHHJPL-DTWKUNHWSA-N
XLogP1.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.40
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,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde (CID 137409518) is (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde is CC(C)N1C[C@](C)(F)C[C@H]1C=O.
What is the InChIKey of (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is DFVVOGBAAHHJPL-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(2)11-6-9(3,10)4-8(11)5-12/h5,7-8H,4,6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde?
(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 173.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 137409518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).