3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid

C19H20BN3O8 — CID 142513916

IUPAC3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C19H20BN3O8/c21-18(12-2-1-3-13(8-12)23(29)30)22-9-14(10-22)31-15-5-4-11(6-7-20(27)28)17(24)16(15)19(25)26/h1-5,8,14,21,24,27-28H,6-7,9-10H2,(H,25,26)/b21-18+
InChIKeyDKZJLGXECKGBKE-DYTRJAOYSA-N
MW429.19 g/mol
LogP1.10
Rot. Bonds8

About 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid

3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 142513916) has the molecular formula C19H20BN3O8 and a molecular weight of 429.19 g/mol. Its IUPAC name is 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid
PubChem CID142513916
Molecular FormulaC19H20BN3O8
Molecular Weight429.19 g/mol
Exact Mass429.13
IUPAC Name3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C19H20BN3O8/c21-18(12-2-1-3-13(8-12)23(29)30)22-9-14(10-22)31-15-5-4-11(6-7-20(27)28)17(24)16(15)19(25)26/h1-5,8,14,21,24,27-28H,6-7,9-10H2,(H,25,26)/b21-18+
InChIKeyDKZJLGXECKGBKE-DYTRJAOYSA-N
XLogP1.10
TPSA177.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
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3-(2-boronoethyl)-2-hydroxy-6-(1-pyridin-3-ylsulfonylazetidin-3-yl)oxybenzoic acid
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CID 163810330
methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
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[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-nitrophenyl)methanone
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[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
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(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid (CID 142513916) is 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid is [H]/N=C(\c1cccc([N+](=O)[O-])c1)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is DKZJLGXECKGBKE-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H20BN3O8/c21-18(12-2-1-3-13(8-12)23(29)30)22-9-14(10-22)31-15-5-4-11(6-7-20(27)28)17(24)16(15)19(25)26/h1-5,8,14,21,24,27-28H,6-7,9-10H2,(H,25,26)/b21-18+.
What are the key properties of 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid?
3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 429.19 g/mol, XLogP of 1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-boronoethyl)-2-hydroxy-6-[1-(3-nitrobenzenecarboximidoyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 142513916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).