3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C18H23BN2O7-2 — CID 156683612

About 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 156683612) has the molecular formula C18H23BN2O7-2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

• Compound Name: 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• PubChem CID: 156683612
• Molecular Formula: C18H23BN2O7-2
• Molecular Weight: 390.20 g/mol
• Exact Mass: 390.16
• IUPAC Name: 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• SMILES: O=C([O-])c1c(OC2CN(C(=O)C[C@H]3CCNC3)C2)ccc2c1O[B-](O)(O)CC2
• InChI: InChI=1S/C18H24BN2O7/c22-15(7-11-4-6-20-8-11)21-9-13(10-21)27-14-2-1-12-3-5-19(25,26)28-17(12)16(14)18(23)24/h1-2,11,13,20,25-26H,3-10H2,(H,23,24)/q-1/p-1/t11-/m1/s1
• InChIKey: MUMHVVHCOIWMJG-LLVKDONJSA-M
• XLogP: -1.50
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.20
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	3
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 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The IUPAC name of 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 156683612) is 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

What is the SMILES notation for 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The canonical SMILES for 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is O=C([O-])c1c(OC2CN(C(=O)C[C@H]3CCNC3)C2)ccc2c1O[B-](O)(O)CC2.

What is the InChIKey of 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The InChIKey is MUMHVVHCOIWMJG-LLVKDONJSA-M. The full InChI is InChI=1S/C18H24BN2O7/c22-15(7-11-4-6-20-8-11)21-9-13(10-21)27-14-2-1-12-3-5-19(25,26)28-17(12)16(14)18(23)24/h1-2,11,13,20,25-26H,3-10H2,(H,23,24)/q-1/p-1/t11-/m1/s1.

What are the key properties of 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 390.20 g/mol, XLogP of -1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxy-9-[1-[2-[(3R)-pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 156683612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).