7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H22BFN2O6 — CID 150877870

IUPAC7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1OB(O)CC2
InChIInChI=1S/C18H22BFN2O6/c20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)27-14-2-1-10-3-4-19(26)28-17(10)16(14)18(24)25/h1-2,11-13,21,26H,3-9H2,(H,24,25)/t11-,12-/m0/s1
InChIKeyKVJOOHSFMVXXCJ-RYUDHWBXSA-N
MW392.19 g/mol
LogP0.48
Rot. Bonds5

About 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150877870) has the molecular formula C18H22BFN2O6 and a molecular weight of 392.19 g/mol. Its IUPAC name is 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150877870
Molecular FormulaC18H22BFN2O6
Molecular Weight392.19 g/mol
Exact Mass392.16
IUPAC Name7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1OB(O)CC2
InChIInChI=1S/C18H22BFN2O6/c20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)27-14-2-1-10-3-4-19(26)28-17(10)16(14)18(24)25/h1-2,11-13,21,26H,3-9H2,(H,24,25)/t11-,12-/m0/s1
InChIKeyKVJOOHSFMVXXCJ-RYUDHWBXSA-N
XLogP0.48
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150877870) is 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(OC2CN(C(=O)C[C@@H]3C[C@H](F)CN3)C2)ccc2c1OB(O)CC2.
What is the InChIKey of 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KVJOOHSFMVXXCJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22BFN2O6/c20-11-5-12(21-7-11)6-15(23)22-8-13(9-22)27-14-2-1-10-3-4-19(26)28-17(10)16(14)18(24)25/h1-2,11-13,21,26H,3-9H2,(H,24,25)/t11-,12-/m0/s1.
What are the key properties of 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 392.19 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-[(2R,4S)-4-fluoropyrrolidin-2-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150877870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).