(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde

C18H18FNO — CID 87799159

IUPAC(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FNO/c19-17-8-4-7-15(9-17)18-12-20(11-16(18)13-21)10-14-5-2-1-3-6-14/h1-9,13,16,18H,10-12H2/t16-,18-/m1/s1
InChIKeyVZLNHQRGBXXKCV-SJLPKXTDSA-N
MW283.35 g/mol
LogP3.24
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde

(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde (PubChem CID 87799159) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
PubChem CID87799159
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FNO/c19-17-8-4-7-15(9-17)18-12-20(11-16(18)13-21)10-14-5-2-1-3-6-14/h1-9,13,16,18H,10-12H2/t16-,18-/m1/s1
InChIKeyVZLNHQRGBXXKCV-SJLPKXTDSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.24
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 (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde (CID 87799159) is (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde is O=C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde?
The InChIKey is VZLNHQRGBXXKCV-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H18FNO/c19-17-8-4-7-15(9-17)18-12-20(11-16(18)13-21)10-14-5-2-1-3-6-14/h1-9,13,16,18H,10-12H2/t16-,18-/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde?
(3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde has a molecular weight of 283.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 87799159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).