(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C18H19BN4O6 — CID 156730241

IUPAC(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESN[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@H]2C[C@@H]32)C1)c1cnc[nH]1
InChIInChI=1S/C18H19BN4O6/c20-15(12-4-21-7-22-12)17(24)23-5-8(6-23)28-13-2-1-9-10-3-11(10)19(27)29-16(9)14(13)18(25)26/h1-2,4,7-8,10-11,15,27H,3,5-6,20H2,(H,21,22)(H,25,26)/t10-,11-,15+/m0/s1
InChIKeyZGYFOXUORCJQIT-ZIBATOQPSA-N
MW398.18 g/mol
LogP0.13
Rot. Bonds5

About (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 156730241) has the molecular formula C18H19BN4O6 and a molecular weight of 398.18 g/mol. Its IUPAC name is (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

Compound Name(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
PubChem CID156730241
Molecular FormulaC18H19BN4O6
Molecular Weight398.18 g/mol
Exact Mass398.14
IUPAC Name(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
SMILESN[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@H]2C[C@@H]32)C1)c1cnc[nH]1
InChIInChI=1S/C18H19BN4O6/c20-15(12-4-21-7-22-12)17(24)23-5-8(6-23)28-13-2-1-9-10-3-11(10)19(27)29-16(9)14(13)18(25)26/h1-2,4,7-8,10-11,15,27H,3,5-6,20H2,(H,21,22)(H,25,26)/t10-,11-,15+/m0/s1
InChIKeyZGYFOXUORCJQIT-ZIBATOQPSA-N
XLogP0.13
TPSA151.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.18
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The IUPAC name of (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 156730241) is (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.
What is the SMILES notation for (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The canonical SMILES for (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is N[C@@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@H]2C[C@@H]32)C1)c1cnc[nH]1.
What is the InChIKey of (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
The InChIKey is ZGYFOXUORCJQIT-ZIBATOQPSA-N. The full InChI is InChI=1S/C18H19BN4O6/c20-15(12-4-21-7-22-12)17(24)23-5-8(6-23)28-13-2-1-9-10-3-11(10)19(27)29-16(9)14(13)18(25)26/h1-2,4,7-8,10-11,15,27H,3,5-6,20H2,(H,21,22)(H,25,26)/t10-,11-,15+/m0/s1.
What are the key properties of (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?
(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 398.18 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 156730241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).