disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

C36H46B2F2N4Na2O14 — CID 169053735

About disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 169053735) has the molecular formula C36H46B2F2N4Na2O14 and a molecular weight of 864.38 g/mol. Its IUPAC name is disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

Molecular Properties

• Compound Name: disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• PubChem CID: 169053735
• Molecular Formula: C36H46B2F2N4Na2O14
• Molecular Weight: 864.38 g/mol
• Exact Mass: 864.30
• IUPAC Name: disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
• SMILES: O=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+]
• InChI: InChI=1S/2C18H23BFN2O7.2Na/c2*20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)28-14-2-1-10-3-4-19(26,27)29-17(10)16(14)18(24)25;;/h2*1-2,11-13,21,26-27H,3-9H2,(H,24,25);;/q2*-1;2*+1/t2*11-,12-;;/m00../s1
• InChIKey: TWCMTWLOYZMOEK-VEAXKQENSA-N
• XLogP: -6.15
• TPSA: 257.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.38
LogP ≤ 5	-6.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The IUPAC name of disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 169053735) is disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

What is the SMILES notation for disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The canonical SMILES for disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is O=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1O[B-](O)(O)CC2.O=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1O[B-](O)(O)CC2.[Na+].[Na+].

What is the InChIKey of disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

The InChIKey is TWCMTWLOYZMOEK-VEAXKQENSA-N. The full InChI is InChI=1S/2C18H23BFN2O7.2Na/c2*20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)28-14-2-1-10-3-4-19(26,27)29-17(10)16(14)18(24)25;;/h2*1-2,11-13,21,26-27H,3-9H2,(H,24,25);;/q2*-1;2*+1/t2*11-,12-;;/m00../s1.

What are the key properties of disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?

disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) has a molecular weight of 864.38 g/mol, XLogP of -6.15, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis(9-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is sourced from PubChem (CID 169053735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).