1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C17H19NO3 — CID 79376597

IUPAC1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H19NO3/c1-11-13(17(20)21)8-9-18(11)10-15-14-5-3-2-4-12(14)6-7-16(15)19/h2-7,11,13,19H,8-10H2,1H3,(H,20,21)
InChIKeyWSBXGJRYPXDIRL-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79376597) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79376597
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H19NO3/c1-11-13(17(20)21)8-9-18(11)10-15-14-5-3-2-4-12(14)6-7-16(15)19/h2-7,11,13,19H,8-10H2,1H3,(H,20,21)
InChIKeyWSBXGJRYPXDIRL-UHFFFAOYSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79376597) is 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WSBXGJRYPXDIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-13(17(20)21)8-9-18(11)10-15-14-5-3-2-4-12(14)6-7-16(15)19/h2-7,11,13,19H,8-10H2,1H3,(H,20,21).
What are the key properties of 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxynaphthalen-1-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79376597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).