1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C12H13IN2O3 — CID 55151371

IUPAC1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-2-1-3-10(6-9)14-12(18)15-5-4-8(7-15)11(16)17/h1-3,6,8H,4-5,7H2,(H,14,18)(H,16,17)
InChIKeyDZLOKYIDIBLVLX-UHFFFAOYSA-N
MW360.15 g/mol
LogP2.23
Rot. Bonds2

About 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 55151371) has the molecular formula C12H13IN2O3 and a molecular weight of 360.15 g/mol. Its IUPAC name is 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID55151371
Molecular FormulaC12H13IN2O3
Molecular Weight360.15 g/mol
Exact Mass360.00
IUPAC Name1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-2-1-3-10(6-9)14-12(18)15-5-4-8(7-15)11(16)17/h1-3,6,8H,4-5,7H2,(H,14,18)(H,16,17)
InChIKeyDZLOKYIDIBLVLX-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 52.23
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-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078756
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 55151371) is 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cccc(I)c2)C1.
What is the InChIKey of 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DZLOKYIDIBLVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O3/c13-9-2-1-3-10(6-9)14-12(18)15-5-4-8(7-15)11(16)17/h1-3,6,8H,4-5,7H2,(H,14,18)(H,16,17).
What are the key properties of 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.15 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55151371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).