2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid

C19H19NO3 — CID 20672312

IUPAC2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C[C@H]1CN(c2ccccc2CC(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3/c21-13-16-11-20(12-17(16)14-6-2-1-3-7-14)18-9-5-4-8-15(18)10-19(22)23/h1-9,13,16-17H,10-12H2,(H,22,23)/t16-,17-/m1/s1
InChIKeyHGMCZPDREBETRW-IAGOWNOFSA-N
MW309.37 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid

2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 20672312) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid
PubChem CID20672312
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C[C@H]1CN(c2ccccc2CC(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19NO3/c21-13-16-11-20(12-17(16)14-6-2-1-3-7-14)18-9-5-4-8-15(18)10-19(22)23/h1-9,13,16-17H,10-12H2,(H,22,23)/t16-,17-/m1/s1
InChIKeyHGMCZPDREBETRW-IAGOWNOFSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid (CID 20672312) is 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid is O=C[C@H]1CN(c2ccccc2CC(=O)O)C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is HGMCZPDREBETRW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H19NO3/c21-13-16-11-20(12-17(16)14-6-2-1-3-7-14)18-9-5-4-8-15(18)10-19(22)23/h1-9,13,16-17H,10-12H2,(H,22,23)/t16-,17-/m1/s1.
What are the key properties of 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid?
2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-3-formyl-4-phenylpyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 20672312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).