3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid

C12H13IN2O3 — CID 107323592

IUPAC3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18)
InChIKeyBVEGLAAHCBPBQX-UHFFFAOYSA-N
MW360.15 g/mol
LogP0.92
Rot. Bonds2

About 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323592) has the molecular formula C12H13IN2O3 and a molecular weight of 360.15 g/mol. Its IUPAC name is 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323592
Molecular FormulaC12H13IN2O3
Molecular Weight360.15 g/mol
Exact Mass360.00
IUPAC Name3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18)
InChIKeyBVEGLAAHCBPBQX-UHFFFAOYSA-N
XLogP0.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.15
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-chlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323378
3-amino-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323231
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
3-amino-1-(5-methylfuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323265
3-amino-1-(5-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323647
3-amino-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323701
(4-ethyl-4-methylpiperidin-1-yl)-(4-iodophenyl)methanone
CID 55137830
3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323260
3-amino-1-(5-chloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107322971
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323101

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid (CID 107323592) is 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2ccc(I)cc2)C1.
What is the InChIKey of 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVEGLAAHCBPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O3/c13-9-3-1-8(2-4-9)10(16)15-6-5-12(14,7-15)11(17)18/h1-4H,5-7,14H2,(H,17,18).
What are the key properties of 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.15 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-iodobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).