(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H15IN2O3 — CID 114257751

IUPAC(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2C(=O)O)cc1I
InChIInChI=1S/C13H15IN2O3/c1-8-4-5-9(7-10(8)14)15-13(19)16-6-2-3-11(16)12(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyVOCXQFGWZIJCTD-LLVKDONJSA-N
MW374.18 g/mol
LogP2.68
Rot. Bonds2

About (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 114257751) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID114257751
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC[C@@H]2C(=O)O)cc1I
InChIInChI=1S/C13H15IN2O3/c1-8-4-5-9(7-10(8)14)15-13(19)16-6-2-3-11(16)12(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKeyVOCXQFGWZIJCTD-LLVKDONJSA-N
XLogP2.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 114257751) is (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)O)cc1I.
What is the InChIKey of (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VOCXQFGWZIJCTD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-8-4-5-9(7-10(8)14)15-13(19)16-6-2-3-11(16)12(17)18/h4-5,7,11H,2-3,6H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.18 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114257751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).