(2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

C18H23BN3O7- — CID 175785012

About (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid

(2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (PubChem CID 175785012) has the molecular formula C18H23BN3O7- and a molecular weight of 404.21 g/mol. Its IUPAC name is (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• PubChem CID: 175785012
• Molecular Formula: C18H23BN3O7-
• Molecular Weight: 404.21 g/mol
• Exact Mass: 404.16
• IUPAC Name: (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
• SMILES: NC(=O)[C@H]1C[C@@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@@H]3C[C@H]43)C2)CN1
• InChI: InChI=1S/C18H23BN3O7/c20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25/h1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25)/q-1/t8-,11-,12-,13-/m1/s1
• InChIKey: KNFZRGDLKYSJFY-HUXSOILUSA-N
• XLogP: -1.16
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.21
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The IUPAC name of (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid (CID 175785012) is (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid.

What is the SMILES notation for (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The canonical SMILES for (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is NC(=O)[C@H]1C[C@@H](N2CC(Oc3ccc4c(c3C(=O)O)O[B-](O)(O)[C@@H]3C[C@H]43)C2)CN1.

What is the InChIKey of (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

The InChIKey is KNFZRGDLKYSJFY-HUXSOILUSA-N. The full InChI is InChI=1S/C18H23BN3O7/c20-17(23)13-3-8(5-21-13)22-6-9(7-22)28-14-2-1-10-11-4-12(11)19(26,27)29-16(10)15(14)18(24)25/h1-2,8-9,11-13,21,26-27H,3-7H2,(H2,20,23)(H,24,25)/q-1/t8-,11-,12-,13-/m1/s1.

What are the key properties of (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid?

(2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid has a molecular weight of 404.21 g/mol, XLogP of -1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-9-[1-[(3R,5R)-5-carbamoylpyrrolidin-3-yl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid is sourced from PubChem (CID 175785012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).