[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

C13H16BFN2O5S — CID 178032780

IUPAC[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCCC1B(O)O)c1ccc(S(=O)F)cc1
InChIInChI=1S/C13H16BFN2O5S/c15-23(22)10-5-3-9(4-6-10)13(19)16-8-12(18)17-7-1-2-11(17)14(20)21/h3-6,11,20-21H,1-2,7-8H2,(H,16,19)
InChIKeyOUPGMJJAPAGRSE-UHFFFAOYSA-N
MW342.16 g/mol
LogP-0.59
Rot. Bonds5

About [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid

[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 178032780) has the molecular formula C13H16BFN2O5S and a molecular weight of 342.16 g/mol. Its IUPAC name is [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID178032780
Molecular FormulaC13H16BFN2O5S
Molecular Weight342.16 g/mol
Exact Mass342.09
IUPAC Name[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(NCC(=O)N1CCCC1B(O)O)c1ccc(S(=O)F)cc1
InChIInChI=1S/C13H16BFN2O5S/c15-23(22)10-5-3-9(4-6-10)13(19)16-8-12(18)17-7-1-2-11(17)14(20)21/h3-6,11,20-21H,1-2,7-8H2,(H,16,19)
InChIKeyOUPGMJJAPAGRSE-UHFFFAOYSA-N
XLogP-0.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
[1-[2-[(2-chloro-5-iodobenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 45256851
[(2R)-1-[2-[[6-(2-formylhydrazinyl)pyridine-3-carbonyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 174092333
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641
2-[2-[[2-[[2-[2-[4-[[2-[(2R)-2-boronopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-ethylamino]ethyl-ethylamino]acetic acid
CID 174092245
4-bromo-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 61411306
[(2R)-1-[2-[[(1R)-1-phenylethyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 59210958
methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11402969
4-(difluoromethoxy)-N-[2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 25479486
4-amino-3-chloro-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 168988063
N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 125141149

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 178032780) is [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(NCC(=O)N1CCCC1B(O)O)c1ccc(S(=O)F)cc1.
What is the InChIKey of [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is OUPGMJJAPAGRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O5S/c15-23(22)10-5-3-9(4-6-10)13(19)16-8-12(18)17-7-1-2-11(17)14(20)21/h3-6,11,20-21H,1-2,7-8H2,(H,16,19).
What are the key properties of [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 342.16 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-fluorosulfinylbenzoyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 178032780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).