[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

C16H24BN3O5S — CID 11211207

IUPAC[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CN[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H24BN3O5S/c21-16(20-9-4-7-15(20)17(22)23)11-18-13-8-10-19(12-13)26(24,25)14-5-2-1-3-6-14/h1-3,5-6,13,15,18,22-23H,4,7-12H2/t13-,15+/m1/s1
InChIKeyGVOUGLGUZIFYCG-HIFRSBDPSA-N
MW381.26 g/mol
LogP-0.96
Rot. Bonds6

About [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 11211207) has the molecular formula C16H24BN3O5S and a molecular weight of 381.26 g/mol. Its IUPAC name is [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID11211207
Molecular FormulaC16H24BN3O5S
Molecular Weight381.26 g/mol
Exact Mass381.15
IUPAC Name[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CN[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1)N1CCC[C@H]1B(O)O
InChIInChI=1S/C16H24BN3O5S/c21-16(20-9-4-7-15(20)17(22)23)11-18-13-8-10-19(12-13)26(24,25)14-5-2-1-3-6-14/h1-3,5-6,13,15,18,22-23H,4,7-12H2/t13-,15+/m1/s1
InChIKeyGVOUGLGUZIFYCG-HIFRSBDPSA-N
XLogP-0.96
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
1-(benzenesulfonyl)-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-3-carboxamide
CID 56544322
[(2R)-1-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 11352121
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198963
2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 73203880
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 94808929
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
CID 11281134

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 11211207) is [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is O=C(CN[C@@H]1CCN(S(=O)(=O)c2ccccc2)C1)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is GVOUGLGUZIFYCG-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H24BN3O5S/c21-16(20-9-4-7-15(20)17(22)23)11-18-13-8-10-19(12-13)26(24,25)14-5-2-1-3-6-14/h1-3,5-6,13,15,18,22-23H,4,7-12H2/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 381.26 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[[(3R)-1-(benzenesulfonyl)pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 11211207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).