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

C13H15BClIN2O3 — CID 143965801

IUPAC[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid
SMILESO=C(NCC(=O)N1CCCC1BO)c1cc(I)ccc1Cl
InChIInChI=1S/C13H15BClIN2O3/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14-21/h3-4,6,11,14,21H,1-2,5,7H2,(H,17,20)
InChIKeyUBMFUKGTNGUNIB-UHFFFAOYSA-N
MW420.44 g/mol
LogP0.97
Rot. Bonds4

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

[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid (PubChem CID 143965801) has the molecular formula C13H15BClIN2O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid.

Molecular Properties

Compound Name[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid
PubChem CID143965801
Molecular FormulaC13H15BClIN2O3
Molecular Weight420.44 g/mol
Exact Mass419.99
IUPAC Name[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid
SMILESO=C(NCC(=O)N1CCCC1BO)c1cc(I)ccc1Cl
InChIInChI=1S/C13H15BClIN2O3/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14-21/h3-4,6,11,14,21H,1-2,5,7H2,(H,17,20)
InChIKeyUBMFUKGTNGUNIB-UHFFFAOYSA-N
XLogP0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]boronic acid
CID 45256851
5-iodo-2-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 59282776
2-chloro-N-(cyclooctylmethyl)-5-iodobenzamide
CID 173122018
2-chloro-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411188
3-iodo-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59282800
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-iodobenzamide;hydrochloride
CID 120946362
2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
CID 167388360
5-bromo-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112683751
3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
CID 45257028
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 119467092
4-amino-3-chloro-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 168988063

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid?
The IUPAC name of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid (CID 143965801) is [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid.
What is the SMILES notation for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid?
The canonical SMILES for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid is O=C(NCC(=O)N1CCCC1BO)c1cc(I)ccc1Cl.
What is the InChIKey of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid?
The InChIKey is UBMFUKGTNGUNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BClIN2O3/c15-10-4-3-8(16)6-9(10)13(20)17-7-12(19)18-5-1-2-11(18)14-21/h3-4,6,11,14,21H,1-2,5,7H2,(H,17,20).
What are the key properties of [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid?
[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid has a molecular weight of 420.44 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]borinic acid is sourced from PubChem (CID 143965801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).