(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal

C20H23NO2 — CID 102510232

IUPAC(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal
SMILESCOc1cc(N2CCCC2)ccc1[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-23-20-15-17(21-12-5-6-13-21)9-10-19(20)18(11-14-22)16-7-3-2-4-8-16/h2-4,7-10,14-15,18H,5-6,11-13H2,1H3/t18-/m0/s1
InChIKeyZBHNYLWTNWHAQL-SFHVURJKSA-N
MW309.41 g/mol
LogP4.02
Rot. Bonds6

About (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal

(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal (PubChem CID 102510232) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal.

Molecular Properties

Compound Name(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal
PubChem CID102510232
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal
SMILESCOc1cc(N2CCCC2)ccc1[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-23-20-15-17(21-12-5-6-13-21)9-10-19(20)18(11-14-22)16-7-3-2-4-8-16/h2-4,7-10,14-15,18H,5-6,11-13H2,1H3/t18-/m0/s1
InChIKeyZBHNYLWTNWHAQL-SFHVURJKSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
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 (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal?
The IUPAC name of (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal (CID 102510232) is (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal.
What is the SMILES notation for (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal?
The canonical SMILES for (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal is COc1cc(N2CCCC2)ccc1[C@@H](CC=O)c1ccccc1.
What is the InChIKey of (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal?
The InChIKey is ZBHNYLWTNWHAQL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO2/c1-23-20-15-17(21-12-5-6-13-21)9-10-19(20)18(11-14-22)16-7-3-2-4-8-16/h2-4,7-10,14-15,18H,5-6,11-13H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal?
(3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal has a molecular weight of 309.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-3-phenylpropanal is sourced from PubChem (CID 102510232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).