(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde

C12H14FNO — CID 88975713

IUPAC(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO/c13-11-3-1-2-9(5-11)4-10-6-12(8-15)14-7-10/h1-3,5,8,10,12,14H,4,6-7H2/t10-,12-/m0/s1
InChIKeyVSGYSEFNZLPLDR-JQWIXIFHSA-N
MW207.25 g/mol
LogP1.55
Rot. Bonds3

About (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde

(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde (PubChem CID 88975713) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde
PubChem CID88975713
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1C[C@H](Cc2cccc(F)c2)CN1
InChIInChI=1S/C12H14FNO/c13-11-3-1-2-9(5-11)4-10-6-12(8-15)14-7-10/h1-3,5,8,10,12,14H,4,6-7H2/t10-,12-/m0/s1
InChIKeyVSGYSEFNZLPLDR-JQWIXIFHSA-N
XLogP1.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.55
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

methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
4-[(3-fluorophenyl)methyl]cyclohexan-1-one
CID 83262075
4-[(3-fluorophenyl)methyl]-2,2-dimethylpyrrolidine
CID 117269758
[4-[(3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 90782527
ethane;4-[(3-fluorophenyl)methyl]-1-methylpiperidine
CID 163281895
3-[(3-fluorophenyl)methyl]piperazine-1-carbaldehyde
CID 142506745
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 119736886
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
2-[(3-fluorophenyl)methyl]azepane
CID 62544707
3,3-difluoro-4-[(3-fluorophenyl)methyl]pyrrolidine
CID 84680895
3-(oxetan-3-ylmethyl)benzaldehyde
CID 176709623

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde (CID 88975713) is (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1C[C@H](Cc2cccc(F)c2)CN1.
What is the InChIKey of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde?
The InChIKey is VSGYSEFNZLPLDR-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14FNO/c13-11-3-1-2-9(5-11)4-10-6-12(8-15)14-7-10/h1-3,5,8,10,12,14H,4,6-7H2/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde?
(2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde has a molecular weight of 207.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 88975713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).