6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid

C15H19BN2O7 — CID 156730191

IUPAC6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESNC(=O)CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C15H19BN2O7/c17-12(19)6-18-4-7(5-18)25-11-2-1-8(9-3-10(9)16(23)24)14(20)13(11)15(21)22/h1-2,7,9-10,20,23-24H,3-6H2,(H2,17,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyCBMZXWQYHLUSJU-UWVGGRQHSA-N
MW350.14 g/mol
LogP-1.03
Rot. Bonds7

About 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid

6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid (PubChem CID 156730191) has the molecular formula C15H19BN2O7 and a molecular weight of 350.14 g/mol. Its IUPAC name is 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
PubChem CID156730191
Molecular FormulaC15H19BN2O7
Molecular Weight350.14 g/mol
Exact Mass350.13
IUPAC Name6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESNC(=O)CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C15H19BN2O7/c17-12(19)6-18-4-7(5-18)25-11-2-1-8(9-3-10(9)16(23)24)14(20)13(11)15(21)22/h1-2,7,9-10,20,23-24H,3-6H2,(H2,17,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyCBMZXWQYHLUSJU-UWVGGRQHSA-N
XLogP-1.03
TPSA153.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
6-[1-[(2S)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730344
6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
CID 156730258
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249
6-[1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730420
6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid
CID 174039331
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 175784844
CID 163817491
CID 163817491
6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
CID 174039483
CID 163584406
CID 163584406
CID 157079309
CID 157079309
CID 163817492
CID 163817492

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid (CID 156730191) is 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid is NC(=O)CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The InChIKey is CBMZXWQYHLUSJU-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19BN2O7/c17-12(19)6-18-4-7(5-18)25-11-2-1-8(9-3-10(9)16(23)24)14(20)13(11)15(21)22/h1-2,7,9-10,20,23-24H,3-6H2,(H2,17,19)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 350.14 g/mol, XLogP of -1.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 156730191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).