4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid

C14H17IN2O4 — CID 21156500

IUPAC4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(I)cc(C)c1NC(=O)C1CC(O)CN1C(=O)O
InChIInChI=1S/C14H17IN2O4/c1-7-3-9(15)4-8(2)12(7)16-13(19)11-5-10(18)6-17(11)14(20)21/h3-4,10-11,18H,5-6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyYUKYAUDSNDETMQ-UHFFFAOYSA-N
MW404.20 g/mol
LogP1.96
Rot. Bonds2

About 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid

4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 21156500) has the molecular formula C14H17IN2O4 and a molecular weight of 404.20 g/mol. Its IUPAC name is 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID21156500
Molecular FormulaC14H17IN2O4
Molecular Weight404.20 g/mol
Exact Mass404.02
IUPAC Name4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(I)cc(C)c1NC(=O)C1CC(O)CN1C(=O)O
InChIInChI=1S/C14H17IN2O4/c1-7-3-9(15)4-8(2)12(7)16-13(19)11-5-10(18)6-17(11)14(20)21/h3-4,10-11,18H,5-6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyYUKYAUDSNDETMQ-UHFFFAOYSA-N
XLogP1.96
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 21156500) is 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid is Cc1cc(I)cc(C)c1NC(=O)C1CC(O)CN1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YUKYAUDSNDETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O4/c1-7-3-9(15)4-8(2)12(7)16-13(19)11-5-10(18)6-17(11)14(20)21/h3-4,10-11,18H,5-6H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 404.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(4-iodo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 21156500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).