3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid

C15H21NO3 — CID 163116148

IUPAC3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
SMILESCN1C(CCC(=O)O)CC(O)C1Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-16-12(7-8-15(18)19)10-14(17)13(16)9-11-5-3-2-4-6-11/h2-6,12-14,17H,7-10H2,1H3,(H,18,19)
InChIKeyZFYRHXDZVLSFEC-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.53
Rot. Bonds5

About 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid

3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid (PubChem CID 163116148) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
PubChem CID163116148
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
SMILESCN1C(CCC(=O)O)CC(O)C1Cc1ccccc1
InChIInChI=1S/C15H21NO3/c1-16-12(7-8-15(18)19)10-14(17)13(16)9-11-5-3-2-4-6-11/h2-6,12-14,17H,7-10H2,1H3,(H,18,19)
InChIKeyZFYRHXDZVLSFEC-UHFFFAOYSA-N
XLogP1.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid?
The IUPAC name of 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid (CID 163116148) is 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid?
The canonical SMILES for 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid is CN1C(CCC(=O)O)CC(O)C1Cc1ccccc1.
What is the InChIKey of 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid?
The InChIKey is ZFYRHXDZVLSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16-12(7-8-15(18)19)10-14(17)13(16)9-11-5-3-2-4-6-11/h2-6,12-14,17H,7-10H2,1H3,(H,18,19).
What are the key properties of 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid?
3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid is sourced from PubChem (CID 163116148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).