[(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium

C18H24BN3O7 — CID 174039199

About [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium

[(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium (PubChem CID 174039199) has the molecular formula C18H24BN3O7 and a molecular weight of 405.22 g/mol. Its IUPAC name is [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium.

Molecular Properties

• Compound Name: [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium
• PubChem CID: 174039199
• Molecular Formula: C18H24BN3O7
• Molecular Weight: 405.22 g/mol
• Exact Mass: 405.17
• IUPAC Name: [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium
• SMILES: [NH3+]C(=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/p+1/t8-,11+,12+,13-/m1/s1
• InChIKey: KNFZRGDLKYSJFY-ZJNJWXDTSA-O
• XLogP: -1.88
• TPSA: 156.20 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	405.22
LogP ≤ 5	-1.88
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 [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium?

The IUPAC name of [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium (CID 174039199) is [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium.

What is the SMILES notation for [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium?

The canonical SMILES for [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium is [NH3+]C(=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 [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium?

The InChIKey is KNFZRGDLKYSJFY-ZJNJWXDTSA-O. 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/p+1/t8-,11+,12+,13-/m1/s1.

What are the key properties of [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium?

[(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium has a molecular weight of 405.22 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-[3-[[(2R,4S)-8-carboxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-9-yl]oxy]azetidin-1-yl]pyrrolidine-2-carbonyl]azanium is sourced from PubChem (CID 174039199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).