1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H15IN2O3 — CID 122093344

IUPAC1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(I)cc(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H15IN2O3/c1-8-4-10(14)6-11(5-8)15-13(19)16-3-2-9(7-16)12(17)18/h4-6,9H,2-3,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyJNALJHTZTINXFE-UHFFFAOYSA-N
MW374.18 g/mol
LogP2.54
Rot. Bonds2

About 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122093344) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122093344
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(I)cc(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H15IN2O3/c1-8-4-10(14)6-11(5-8)15-13(19)16-3-2-9(7-16)12(17)18/h4-6,9H,2-3,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyJNALJHTZTINXFE-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[(3-cyano-5-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122080157
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089140

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122093344) is 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(I)cc(NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JNALJHTZTINXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-8-4-10(14)6-11(5-8)15-13(19)16-3-2-9(7-16)12(17)18/h4-6,9H,2-3,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).