2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid

C14H26BN3O9 — CID 73203880

IUPAC2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CCNC1)N1CCCC1B(O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySVWHNLVZPGXBNS-UHFFFAOYSA-N
MW391.19 g/mol
LogP-4.18
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid

2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 73203880) has the molecular formula C14H26BN3O9 and a molecular weight of 391.19 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID73203880
Molecular FormulaC14H26BN3O9
Molecular Weight391.19 g/mol
Exact Mass391.18
IUPAC Name2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid
SMILESO=C(CNC1CCNC1)N1CCCC1B(O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeySVWHNLVZPGXBNS-UHFFFAOYSA-N
XLogP-4.18
TPSA199.89 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.19
LogP ≤ 5-4.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-[(4-hydroxycyclohexyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11402969
[(2R)-1-[2-(2-adamantylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951544
ethyl 1-[2-(piperidin-3-ylamino)acetyl]pyrrolidine-2-carboxylate
CID 91282488
[(2R)-1-[2-[[(1R)-1-phenylethyl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 59210958
[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 69464162
[(2R)-1-[2-[(1-hydroxy-2-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 166640371
1-pyrrolidin-1-yl-3-(pyrrolidin-3-ylamino)propan-1-one
CID 79724661
[(2R)-1-[2-[[(3R)-3-benzylpyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
CID 11998064
[(2R)-1-[2-(phenylcarbamoylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 15951641
(2S)-1-[2-(cyclopropylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 61174194
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59273553
2-(cyclopropylamino)-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 110012382

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid (CID 73203880) is 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid is O=C(CNC1CCNC1)N1CCCC1B(O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is SVWHNLVZPGXBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BN3O3.C4H6O6/c15-10(7-13-8-3-4-12-6-8)14-5-1-2-9(14)11(16)17;5-1(3(7)8)2(6)4(9)10/h8-9,12-13,16-17H,1-7H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid?
2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 391.19 g/mol, XLogP of -4.18, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;[1-[2-(pyrrolidin-3-ylamino)acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 73203880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).