(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde

C13H18N2O — CID 86650950

IUPAC(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CN[C@@H](CNCc2ccccc2)C1
InChIInChI=1S/C13H18N2O/c16-10-12-6-13(15-8-12)9-14-7-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2/t12-,13-/m1/s1
InChIKeyKAWUBNJGNUHLJF-CHWSQXEVSA-N
MW218.30 g/mol
LogP0.95
Rot. Bonds5

About (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde

(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde (PubChem CID 86650950) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde
PubChem CID86650950
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CN[C@@H](CNCc2ccccc2)C1
InChIInChI=1S/C13H18N2O/c16-10-12-6-13(15-8-12)9-14-7-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2/t12-,13-/m1/s1
InChIKeyKAWUBNJGNUHLJF-CHWSQXEVSA-N
XLogP0.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde?
The IUPAC name of (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde (CID 86650950) is (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde is O=C[C@H]1CN[C@@H](CNCc2ccccc2)C1.
What is the InChIKey of (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde?
The InChIKey is KAWUBNJGNUHLJF-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18N2O/c16-10-12-6-13(15-8-12)9-14-7-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2/t12-,13-/m1/s1.
What are the key properties of (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde?
(3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(benzylamino)methyl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 86650950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).