[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

C13H15BClIN2O4 — CID 45256851

IUPAC[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCCC1B(O)O)c1cc(I)ccc1Cl
InChIInChI=1S/C13H15BClIN2O4/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20)
InChIKeyRIROVTVDFDELPO-UHFFFAOYSA-N
MW436.44 g/mol
LogP0.68
Rot. Bonds4

About [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 45256851) has the molecular formula C13H15BClIN2O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID45256851
Molecular FormulaC13H15BClIN2O4
Molecular Weight436.44 g/mol
Exact Mass435.99
IUPAC Name[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCCC1B(O)O)c1cc(I)ccc1Cl
InChIInChI=1S/C13H15BClIN2O4/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20)
InChIKeyRIROVTVDFDELPO-UHFFFAOYSA-N
XLogP0.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid
CID 143965801
5-iodo-2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 59282776
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 178032780
2-chloro-N-(cyclooctylmethyl)-5-iodobenzamide
CID 173122018
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641
[(2R)-1-[2-[[6-(2-formylhydrazinyl)pyridine-3-carbonyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 174092333
3-iodo-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59282800
2-chloro-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411188
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 45256851) is [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(NCC(=O)N1CCCC1B(O)O)c1cc(I)ccc1Cl.
What is the InChIKey of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is RIROVTVDFDELPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClIN2O4/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14(21)22/h3-4,6,11,21-22H,1-2,5,7H2,(H,17,20).
What are the key properties of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 436.44 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 45256851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).