9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C17H22BN3O7-2 — CID 156683572

About 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 156683572) has the molecular formula C17H22BN3O7-2 and a molecular weight of 391.19 g/mol. Its IUPAC name is 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

• Compound Name: 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• PubChem CID: 156683572
• Molecular Formula: C17H22BN3O7-2
• Molecular Weight: 391.19 g/mol
• Exact Mass: 391.16
• IUPAC Name: 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• SMILES: N[C@@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)[O-])O[B-](O)(O)CC4)C2)C1
• InChI: InChI=1S/C17H23BN3O7/c19-10-5-12(20-6-10)16(22)21-7-11(8-21)27-13-2-1-9-3-4-18(25,26)28-15(9)14(13)17(23)24/h1-2,10-12,20,25-26H,3-8,19H2,(H,23,24)/q-1/p-1/t10-,12-/m0/s1
• InChIKey: ZDNRVLYTVYDNFC-JQWIXIFHSA-M
• XLogP: -2.81
• TPSA: 157.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.19
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The IUPAC name of 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 156683572) is 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

What is the SMILES notation for 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The canonical SMILES for 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is N[C@@H]1CN[C@H](C(=O)N2CC(Oc3ccc4c(c3C(=O)[O-])O[B-](O)(O)CC4)C2)C1.

What is the InChIKey of 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The InChIKey is ZDNRVLYTVYDNFC-JQWIXIFHSA-M. The full InChI is InChI=1S/C17H23BN3O7/c19-10-5-12(20-6-10)16(22)21-7-11(8-21)27-13-2-1-9-3-4-18(25,26)28-15(9)14(13)17(23)24/h1-2,10-12,20,25-26H,3-8,19H2,(H,23,24)/q-1/p-1/t10-,12-/m0/s1.

What are the key properties of 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 391.19 g/mol, XLogP of -2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(2S,4S)-4-aminopyrrolidine-2-carbonyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 156683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).