(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14INO2 — CID 2762040

IUPAC(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2ccccc2I)CN1
InChIInChI=1S/C12H14INO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11+/m1/s1
InChIKeySPVPXOBVPBKCBX-KCJUWKMLSA-N
MW331.15 g/mol
LogP1.90
Rot. Bonds3

About (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762040) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID2762040
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Name(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Cc2ccccc2I)CN1
InChIInChI=1S/C12H14INO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11+/m1/s1
InChIKeySPVPXOBVPBKCBX-KCJUWKMLSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-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

Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
4-Iodo-D-phenylalanine
CID 2733279
N-Methylphenylalanine
CID 6951135
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
Pro-Phe
CID 6351946
(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
2-Amino-3-(4-iodophenyl)propionic acid
CID 5152312
(-)-N-Acetylphenylalanine
CID 101184
3-Iodo-L-phenylalanine
CID 16747611
4-Iodophenylalanine
CID 134497
5-Oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 5307343

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 2762040) is (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](Cc2ccccc2I)CN1.
What is the InChIKey of (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SPVPXOBVPBKCBX-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14INO2/c13-10-4-2-1-3-9(10)5-8-6-11(12(15)16)14-7-8/h1-4,8,11,14H,5-7H2,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.15 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-iodophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).